4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H15N3O4S — CID 76992179

IUPAC4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C2CC2)cs1
InChIInChI=1S/C13H15N3O4S/c1-6(7(2)11(18)19)10(17)15-12(20)16-13-14-9(5-21-13)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyCIQUTNORMKNWFD-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.09
Rot. Bonds4

About 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992179) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992179
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C2CC2)cs1
InChIInChI=1S/C13H15N3O4S/c1-6(7(2)11(18)19)10(17)15-12(20)16-13-14-9(5-21-13)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyCIQUTNORMKNWFD-UHFFFAOYSA-N
XLogP2.09
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic 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

4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 61479564
(1S)-2,2-dichloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 33302453
(2S)-2-acetamido-N-(4-cyclopropyl-1,3-thiazol-2-yl)propanamide
CID 32864950
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817694
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371
2-amino-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119292978
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 47200519
3,5-diacetamido-N-(4-cyclopropyl-1,3-thiazol-2-yl)benzamide
CID 32863174
4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66250942
3-amino-4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 64894586
2-[1-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]cyclopentyl]acetic acid
CID 64700681
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285358

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992179) is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1nc(C2CC2)cs1.
What is the InChIKey of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CIQUTNORMKNWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-6(7(2)11(18)19)10(17)15-12(20)16-13-14-9(5-21-13)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,18,19)(H2,14,15,16,17,20).
What are the key properties of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 309.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).