ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate

C18H15ClN4O2S — CID 86656917

IUPACethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(Cl)cc4s3)n(C)c2c1
InChIInChI=1S/C18H15ClN4O2S/c1-3-25-16(24)10-4-6-12-14(8-10)23(2)17(20-12)22-18-21-13-7-5-11(19)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyHSCWURCKHZIPSC-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.76
Rot. Bonds4

About ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate

ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate (PubChem CID 86656917) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
PubChem CID86656917
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Nameethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(Cl)cc4s3)n(C)c2c1
InChIInChI=1S/C18H15ClN4O2S/c1-3-25-16(24)10-4-6-12-14(8-10)23(2)17(20-12)22-18-21-13-7-5-11(19)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyHSCWURCKHZIPSC-UHFFFAOYSA-N
XLogP4.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397483
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 87360258
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420
ethyl 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739239
ethyl 2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083767
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate (CID 86656917) is ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Nc3nc4ccc(Cl)cc4s3)n(C)c2c1.
What is the InChIKey of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate?
The InChIKey is HSCWURCKHZIPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-3-25-16(24)10-4-6-12-14(8-10)23(2)17(20-12)22-18-21-13-7-5-11(19)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate?
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 86656917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).