2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid

C25H22N2O5S — CID 138607073

IUPAC2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C25H22N2O5S/c1-32-20-9-4-16(5-10-20)12-13-27(15-17-2-6-18(7-3-17)23(28)29)25-26-21-11-8-19(24(30)31)14-22(21)33-25/h2-11,14H,12-13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeySAYIYNFYIRKRBA-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.95
Rot. Bonds9

About 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 138607073) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID138607073
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C25H22N2O5S/c1-32-20-9-4-16(5-10-20)12-13-27(15-17-2-6-18(7-3-17)23(28)29)25-26-21-11-8-19(24(30)31)14-22(21)33-25/h2-11,14H,12-13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeySAYIYNFYIRKRBA-UHFFFAOYSA-N
XLogP4.95
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 138607073) is 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is SAYIYNFYIRKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-32-20-9-4-16(5-10-20)12-13-27(15-17-2-6-18(7-3-17)23(28)29)25-26-21-11-8-19(24(30)31)14-22(21)33-25/h2-11,14H,12-13,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl-[2-(4-methoxyphenyl)ethyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 138607073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).