1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C12H13N3O3S — CID 79325564

IUPAC1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1ncsc1CNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-8-10(19-7-14-8)5-13-11(16)6-15-4-2-3-9(15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyMEPNFRDSLSAPCC-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79325564) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79325564
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCc1ncsc1CNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-8-10(19-7-14-8)5-13-11(16)6-15-4-2-3-9(15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyMEPNFRDSLSAPCC-UHFFFAOYSA-N
XLogP1.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63281191
1-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325398
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 63373165
4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 63280743
1-[2-oxo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]ethyl]pyrrole-2-carboxylic acid
CID 114181752
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
2-(3-amino-1,2,4-triazol-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63280307
1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324918
2-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethoxy]acetic acid
CID 63281019
1-[2-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 80524381
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-[(2-methyl-4-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325428

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79325564) is 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is Cc1ncsc1CNC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is MEPNFRDSLSAPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-10(19-7-14-8)5-13-11(16)6-15-4-2-3-9(15)12(17)18/h2-4,7H,5-6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79325564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).