2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide

C38H32Cl2N10O5S2 — CID 159984415

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H21ClN6O3S.C16H11ClN4O2S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22;1-21-12-5-2-8(14(22)23)6-11(12)18-15(21)20-16-19-10-4-3-9(17)7-13(10)24-16/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27);2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyOGDNKUSZUZMWTG-UHFFFAOYSA-N
MW843.78 g/mol
LogP7.45
Rot. Bonds8

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide (PubChem CID 159984415) has the molecular formula C38H32Cl2N10O5S2 and a molecular weight of 843.78 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
PubChem CID159984415
Molecular FormulaC38H32Cl2N10O5S2
Molecular Weight843.78 g/mol
Exact Mass842.14
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H21ClN6O3S.C16H11ClN4O2S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22;1-21-12-5-2-8(14(22)23)6-11(12)18-15(21)20-16-19-10-4-3-9(17)7-13(10)24-16/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27);2-7H,1H3,(H,22,23)(H,18,19,20)
InChIKeyOGDNKUSZUZMWTG-UHFFFAOYSA-N
XLogP7.45
TPSA181.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.78
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[4-[(4-Chloro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23515978
2-(6-chloro-benzothiazol-2-ylamino)-1-methyl-1H-benzimidazole-5-carboxylic acid
CID 58397730
2-(6-Chloro-benzothiazol-2-ylamino)-1-ethyl-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 86656858
2-(6-Chloro-benzothiazol-2-ylamino)-1-ethyl-1H-benzoimidazole-5-carboxylic acid
CID 86656859
1-[2-(tert-butoxycarbonyl-methyl-amino)-ethyl]-2-(6-chloro-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 86656890
2-(6-Chloro-benzothiazol-2-ylamino)-3-methyl-3H-benzoimidazole-5-carboxylic acid ethyl ester
CID 86656917
2-(6-Chloro-benzothiazol-2-ylamino)-3-methyl-3H-benzoimidazole-5-carboxylic acid
CID 86656918
2-(6-chloro-benzothiazol-2-ylamino)-1-(2-methoxy-ethyl)-1H-benzoimidazole-5-carboxylic acid
CID 86656941
1-[2-(tert-Butoxycarbonyl-methyl-amino)-ethyl]-2-(6-chloro-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 86656973
(S)-1-(2-{[2-(6-Chloro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carbonyl]-amino}-acetyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 86656988
(S)-1-(2-{[2-(6-Chloro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carbonyl]-amino}-acetyl)-pyrrolidine-2-carboxylic acid
CID 86656989
2-(6-Chloro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid (2-morpholin-4-yl-2-oxo-ethyl)-amide
CID 86656991

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide (CID 159984415) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21.Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The InChIKey is OGDNKUSZUZMWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S.C16H11ClN4O2S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22;1-21-12-5-2-8(14(22)23)6-11(12)18-15(21)20-16-19-10-4-3-9(17)7-13(10)24-16/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27);2-7H,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide has a molecular weight of 843.78 g/mol, XLogP of 7.45, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid;2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 159984415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).