2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H11ClN4O3S — CID 121494646

IUPAC2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)NCCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C11H11ClN4O3S/c1-16-4-6(12)9(15-16)10(17)13-3-2-8-14-7(5-20-8)11(18)19/h4-5H,2-3H2,1H3,(H,13,17)(H,18,19)
InChIKeyGAITYMWXUXDZMH-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.20
Rot. Bonds5

About 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121494646) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID121494646
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)NCCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C11H11ClN4O3S/c1-16-4-6(12)9(15-16)10(17)13-3-2-8-14-7(5-20-8)11(18)19/h4-5H,2-3H2,1H3,(H,13,17)(H,18,19)
InChIKeyGAITYMWXUXDZMH-UHFFFAOYSA-N
XLogP1.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373281
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 131889869
2-[2-[(5-chloro-6-oxo-1H-pyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 86285890
2-[2-[(4-amino-3-chlorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374980
2-[2-[(1-methylpyrazol-3-yl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374301
2-[2-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375242
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374654
2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373092
2-[2-[(3-hydroxy-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374641
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 121494646) is 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is Cn1cc(Cl)c(C(=O)NCCc2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GAITYMWXUXDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-16-4-6(12)9(15-16)10(17)13-3-2-8-14-7(5-20-8)11(18)19/h4-5H,2-3H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121494646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).