2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H15ClN2O5S — CID 60843829

IUPAC2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCn1cc(Cl)cc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O5S/c1-14-5-8(13)4-10(14)12(18)15(6-11(16)17)9-2-3-21(19,20)7-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXSYJMVNAPGSAMN-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.39
Rot. Bonds4

About 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60843829) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60843829
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCn1cc(Cl)cc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O5S/c1-14-5-8(13)4-10(14)12(18)15(6-11(16)17)9-2-3-21(19,20)7-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyXSYJMVNAPGSAMN-UHFFFAOYSA-N
XLogP0.39
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic 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

2-[(4-chloro-1-methylpyrrole-2-carbonyl)-cyclopentylamino]acetic acid
CID 54926471
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
4,5-dichloro-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-methylpyrrole-2-carboxamide
CID 78869791
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60843829) is 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is Cn1cc(Cl)cc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is XSYJMVNAPGSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-14-5-8(13)4-10(14)12(18)15(6-11(16)17)9-2-3-21(19,20)7-9/h4-5,9H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 334.78 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-methylpyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60843829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).