(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C23H21ClN6O4S — CID 86656989

IUPAC(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)ccc21
InChIInChI=1S/C23H21ClN6O4S/c1-29-16-7-4-12(20(32)25-11-19(31)30-8-2-3-17(30)21(33)34)9-15(16)26-22(29)28-23-27-14-6-5-13(24)10-18(14)35-23/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,25,32)(H,33,34)(H,26,27,28)/t17-/m0/s1
InChIKeyCMQXEPYTAISICU-KRWDZBQOSA-N
MW512.98 g/mol
LogP3.39
Rot. Bonds6

About (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 86656989) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID86656989
Molecular FormulaC23H21ClN6O4S
Molecular Weight512.98 g/mol
Exact Mass512.10
IUPAC Name(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)ccc21
InChIInChI=1S/C23H21ClN6O4S/c1-29-16-7-4-12(20(32)25-11-19(31)30-8-2-3-17(30)21(33)34)9-15(16)26-22(29)28-23-27-14-6-5-13(24)10-18(14)35-23/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,25,32)(H,33,34)(H,26,27,28)/t17-/m0/s1
InChIKeyCMQXEPYTAISICU-KRWDZBQOSA-N
XLogP3.39
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.98
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 86656989) is (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)ccc21.
What is the InChIKey of (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CMQXEPYTAISICU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c1-29-16-7-4-12(20(32)25-11-19(31)30-8-2-3-17(30)21(33)34)9-15(16)26-22(29)28-23-27-14-6-5-13(24)10-18(14)35-23/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,25,32)(H,33,34)(H,26,27,28)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 512.98 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86656989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).