methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one

C101H96FN21O17S5 — CID 157181774

IUPACmethyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc2nc(-c3nccs3)[nH]c2c1.CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12FN3O3.C16H13N3O3.C15H13N3O3S.C15H13N3O2S.C15H15N3OS.C12H15N3O3S.C12H15N3O2S/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10;1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-9(2)13(19)8-10-3-4-11-12(7-10)18-14(17-11)15-16-5-6-20-15;1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-8H,1H3,(H2,18,19,20,22);2-9H,1H3,(H2,17,18,19,21);2-9H,1H3,(H2,16,17,18,19);2-9H,1H3,(H2,16,17,18,19);3-7,9H,8H2,1-2H3,(H,17,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyAOQMQFCVAMNNNN-UHFFFAOYSA-N
MW2055.34 g/mol
LogP21.84
Rot. Bonds24

About methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one

methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one (PubChem CID 157181774) has the molecular formula C101H96FN21O17S5 and a molecular weight of 2055.34 g/mol. Its IUPAC name is methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one.

Molecular Properties

Compound Namemethyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one
PubChem CID157181774
Molecular FormulaC101H96FN21O17S5
Molecular Weight2055.34 g/mol
Exact Mass2053.59
IUPAC Namemethyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc2nc(-c3nccs3)[nH]c2c1.CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12FN3O3.C16H13N3O3.C15H13N3O3S.C15H13N3O2S.C15H15N3OS.C12H15N3O3S.C12H15N3O2S/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10;1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-9(2)13(19)8-10-3-4-11-12(7-10)18-14(17-11)15-16-5-6-20-15;1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-8H,1H3,(H2,18,19,20,22);2-9H,1H3,(H2,17,18,19,21);2-9H,1H3,(H2,16,17,18,19);2-9H,1H3,(H2,16,17,18,19);3-7,9H,8H2,1-2H3,(H,17,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyAOQMQFCVAMNNNN-UHFFFAOYSA-N
XLogP21.84
TPSA528.98 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002055.34
LogP ≤ 521.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one with MolForge

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Related Compounds

4-(1H-benzimidazol-2-yl)-1,3-thiazole;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 67938523
6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole
CID 160981629
CID 168320516
CID 168320516

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one?
The IUPAC name of methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one (CID 157181774) is methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one.
What is the SMILES notation for methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one?
The canonical SMILES for methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one is CC(C)C(=O)Cc1ccc2nc(-c3nccs3)[nH]c2c1.CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one?
The InChIKey is AOQMQFCVAMNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3.C16H13N3O3.C15H13N3O3S.C15H13N3O2S.C15H15N3OS.C12H15N3O3S.C12H15N3O2S/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9;1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10;1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-9(2)13(19)8-10-3-4-11-12(7-10)18-14(17-11)15-16-5-6-20-15;1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-8H,1H3,(H2,18,19,20,22);2-9H,1H3,(H2,17,18,19,21);2-9H,1H3,(H2,16,17,18,19);2-9H,1H3,(H2,16,17,18,19);3-7,9H,8H2,1-2H3,(H,17,18);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one?
methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one has a molecular weight of 2055.34 g/mol, XLogP of 21.84, 24 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate;3-methyl-1-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]butan-2-one is sourced from PubChem (CID 157181774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).