2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid

C14H13NO6S — CID 18966880

IUPAC2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
SMILESCOC(=O)c1ccc2nc(CC(CC(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C14H13NO6S/c1-21-14(20)7-2-3-9-10(4-7)22-11(15-9)5-8(13(18)19)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNVTZUEMZRKUATH-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.80
Rot. Bonds6

About 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid

2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid (PubChem CID 18966880) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
PubChem CID18966880
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid
SMILESCOC(=O)c1ccc2nc(CC(CC(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C14H13NO6S/c1-21-14(20)7-2-3-9-10(4-7)22-11(15-9)5-8(13(18)19)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNVTZUEMZRKUATH-UHFFFAOYSA-N
XLogP1.80
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
methyl 2-[(3-carbamoyl-2,4-difluorophenoxy)methyl]-1,3-benzothiazole-6-carboxylate
CID 59402909
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The IUPAC name of 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid (CID 18966880) is 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The canonical SMILES for 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid is COC(=O)c1ccc2nc(CC(CC(=O)O)C(=O)O)sc2c1.
What is the InChIKey of 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
The InChIKey is NVTZUEMZRKUATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-21-14(20)7-2-3-9-10(4-7)22-11(15-9)5-8(13(18)19)6-12(16)17/h2-4,8H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid?
2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid has a molecular weight of 323.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)methyl]butanedioic acid is sourced from PubChem (CID 18966880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).