3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid

C23H23ClN6O3S — CID 87360477

IUPAC3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NC3CCN(CCC(=O)O)C3)ccc21
InChIInChI=1S/C23H23ClN6O3S/c1-29-18-5-2-13(21(33)25-15-6-8-30(12-15)9-7-20(31)32)10-17(18)26-22(29)28-23-27-16-4-3-14(24)11-19(16)34-23/h2-5,10-11,15H,6-9,12H2,1H3,(H,25,33)(H,31,32)(H,26,27,28)
InChIKeyAFZXNJPSXWBQOO-UHFFFAOYSA-N
MW499.00 g/mol
LogP3.86
Rot. Bonds7

About 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid

3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid (PubChem CID 87360477) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
PubChem CID87360477
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NC3CCN(CCC(=O)O)C3)ccc21
InChIInChI=1S/C23H23ClN6O3S/c1-29-18-5-2-13(21(33)25-15-6-8-30(12-15)9-7-20(31)32)10-17(18)26-22(29)28-23-27-16-4-3-14(24)11-19(16)34-23/h2-5,10-11,15H,6-9,12H2,1H3,(H,25,33)(H,31,32)(H,26,27,28)
InChIKeyAFZXNJPSXWBQOO-UHFFFAOYSA-N
XLogP3.86
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 86656923
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 87361422
4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 87360450
tert-butyl 4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 86656953
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-2-[(3S)-1-[(2R)-2-hydroxypropyl]pyrrolidin-3-yl]ethanone
CID 58397836
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
CID 87360056
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid (CID 87360477) is 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NC3CCN(CCC(=O)O)C3)ccc21.
What is the InChIKey of 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid?
The InChIKey is AFZXNJPSXWBQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-29-18-5-2-13(21(33)25-15-6-8-30(12-15)9-7-20(31)32)10-17(18)26-22(29)28-23-27-16-4-3-14(24)11-19(16)34-23/h2-5,10-11,15H,6-9,12H2,1H3,(H,25,33)(H,31,32)(H,26,27,28).
What are the key properties of 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid?
3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid has a molecular weight of 499.00 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 87360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).