2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid

C23H24ClN5O4S — CID 86656890

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid
SMILESCN(CCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H24ClN5O4S/c1-23(2,3)33-22(32)28(4)9-10-29-17-8-5-13(19(30)31)11-16(17)25-20(29)27-21-26-15-7-6-14(24)12-18(15)34-21/h5-8,11-12H,9-10H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyHGVBHXDECQXHJN-UHFFFAOYSA-N
MW502.00 g/mol
LogP5.61
Rot. Bonds6

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid (PubChem CID 86656890) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid
PubChem CID86656890
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid
SMILESCN(CCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H24ClN5O4S/c1-23(2,3)33-22(32)28(4)9-10-29-17-8-5-13(19(30)31)11-16(17)25-20(29)27-21-26-15-7-6-14(24)12-18(15)34-21/h5-8,11-12H,9-10H2,1-4H3,(H,30,31)(H,25,26,27)
InChIKeyHGVBHXDECQXHJN-UHFFFAOYSA-N
XLogP5.61
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-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 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid (CID 86656890) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid is CN(CCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)O)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is HGVBHXDECQXHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-23(2,3)33-22(32)28(4)9-10-29-17-8-5-13(19(30)31)11-16(17)25-20(29)27-21-26-15-7-6-14(24)12-18(15)34-21/h5-8,11-12H,9-10H2,1-4H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 502.00 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 86656890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).