1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one

C90H118ClIN12O9S4 — CID 159019607

IUPAC1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one
SMILESCC1(C)C=CC(C)(C)C(=O)C1.CC1(C)C=CC(C)(C)c2sc(N)nc21.CCCI.CCCN(c1ccc(C(=O)O)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.CCCN(c1ccc(C(=O)OC)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)C=CC3(C)C)nc1
InChIInChI=1S/C21H27N3O2S.C20H25N3O2S.C18H21N3O2S.C11H16N2S.C10H16O.C7H6ClNO2.C3H7I/c1-7-12-24(15-9-8-14(13-22-15)18(25)26-6)19-23-16-17(27-19)21(4,5)11-10-20(16,2)3;1-6-11-23(14-8-7-13(12-21-14)17(24)25)18-22-15-16(26-18)20(4,5)10-9-19(15,2)3;1-17(2)8-9-18(3,4)14-13(17)21-16(24-14)20-12-7-6-11(10-19-12)15(22)23-5;1-10(2)5-6-11(3,4)8-7(10)13-9(12)14-8;1-9(2)5-6-10(3,4)8(11)7-9;1-11-7(10)5-2-3-6(8)9-4-5;1-2-3-4/h8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);6-10H,1-5H3,(H,19,20,21);5-6H,1-4H3,(H2,12,13);5-6H,7H2,1-4H3;2-4H,1H3;2-3H2,1H3
InChIKeyJTNFNHOEIBDJTG-UHFFFAOYSA-N
MW1802.63 g/mol
LogP22.87
Rot. Bonds15

About 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one

1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one (PubChem CID 159019607) has the molecular formula C90H118ClIN12O9S4 and a molecular weight of 1802.63 g/mol. Its IUPAC name is 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one
PubChem CID159019607
Molecular FormulaC90H118ClIN12O9S4
Molecular Weight1802.63 g/mol
Exact Mass1800.68
IUPAC Name1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one
SMILESCC1(C)C=CC(C)(C)C(=O)C1.CC1(C)C=CC(C)(C)c2sc(N)nc21.CCCI.CCCN(c1ccc(C(=O)O)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.CCCN(c1ccc(C(=O)OC)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)C=CC3(C)C)nc1
InChIInChI=1S/C21H27N3O2S.C20H25N3O2S.C18H21N3O2S.C11H16N2S.C10H16O.C7H6ClNO2.C3H7I/c1-7-12-24(15-9-8-14(13-22-15)18(25)26-6)19-23-16-17(27-19)21(4,5)11-10-20(16,2)3;1-6-11-23(14-8-7-13(12-21-14)17(24)25)18-22-15-16(26-18)20(4,5)10-9-19(15,2)3;1-17(2)8-9-18(3,4)14-13(17)21-16(24-14)20-12-7-6-11(10-19-12)15(22)23-5;1-10(2)5-6-11(3,4)8-7(10)13-9(12)14-8;1-9(2)5-6-10(3,4)8(11)7-9;1-11-7(10)5-2-3-6(8)9-4-5;1-2-3-4/h8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);6-10H,1-5H3,(H,19,20,21);5-6H,1-4H3,(H2,12,13);5-6H,7H2,1-4H3;2-4H,1H3;2-3H2,1H3
InChIKeyJTNFNHOEIBDJTG-UHFFFAOYSA-N
XLogP22.87
TPSA280.92 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.63
LogP ≤ 522.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one?
The IUPAC name of 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one (CID 159019607) is 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one.
What is the SMILES notation for 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one?
The canonical SMILES for 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one is CC1(C)C=CC(C)(C)C(=O)C1.CC1(C)C=CC(C)(C)c2sc(N)nc21.CCCI.CCCN(c1ccc(C(=O)O)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.CCCN(c1ccc(C(=O)OC)cn1)c1nc2c(s1)C(C)(C)C=CC2(C)C.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(Nc2nc3c(s2)C(C)(C)C=CC3(C)C)nc1.
What is the InChIKey of 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one?
The InChIKey is JTNFNHOEIBDJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.C20H25N3O2S.C18H21N3O2S.C11H16N2S.C10H16O.C7H6ClNO2.C3H7I/c1-7-12-24(15-9-8-14(13-22-15)18(25)26-6)19-23-16-17(27-19)21(4,5)11-10-20(16,2)3;1-6-11-23(14-8-7-13(12-21-14)17(24)25)18-22-15-16(26-18)20(4,5)10-9-19(15,2)3;1-17(2)8-9-18(3,4)14-13(17)21-16(24-14)20-12-7-6-11(10-19-12)15(22)23-5;1-10(2)5-6-11(3,4)8-7(10)13-9(12)14-8;1-9(2)5-6-10(3,4)8(11)7-9;1-11-7(10)5-2-3-6(8)9-4-5;1-2-3-4/h8-11,13H,7,12H2,1-6H3;7-10,12H,6,11H2,1-5H3,(H,24,25);6-10H,1-5H3,(H,19,20,21);5-6H,1-4H3,(H2,12,13);5-6H,7H2,1-4H3;2-4H,1H3;2-3H2,1H3.
What are the key properties of 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one?
1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one has a molecular weight of 1802.63 g/mol, XLogP of 22.87, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopropane;methyl 6-chloropyridine-3-carboxylate;methyl 6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylate;6-[propyl-(4,4,7,7-tetramethyl-1,3-benzothiazol-2-yl)amino]pyridine-3-carboxylic acid;4,4,7,7-tetramethyl-1,3-benzothiazol-2-amine;2,2,5,5-tetramethylcyclohex-3-en-1-one is sourced from PubChem (CID 159019607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).