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

C10H10N2O3S — CID 61479564

IUPAC4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(C2CC2)cs1
InChIInChI=1S/C10H10N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h3-6H,1-2H2,(H,14,15)(H,11,12,13)
InChIKeyOGYHQDFEKJEOGY-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.60
Rot. Bonds4

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

4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 61479564) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
PubChem CID61479564
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(C2CC2)cs1
InChIInChI=1S/C10H10N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h3-6H,1-2H2,(H,14,15)(H,11,12,13)
InChIKeyOGYHQDFEKJEOGY-UHFFFAOYSA-N
XLogP1.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)prop-2-enamide
CID 33301734
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371
(1S)-2,2-dichloro-N-(4-cyclopropyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 33302453
3-amino-4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 64894586
2-amino-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119292978
(3S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)oxolane-3-carboxamide
CID 94211482
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62637206
4-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992179
2-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817694
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 46235790
N-(4-cyclopropyl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 47200518

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid (CID 61479564) is 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1nc(C2CC2)cs1.
What is the InChIKey of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is OGYHQDFEKJEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c13-8(3-4-9(14)15)12-10-11-7(5-16-10)6-1-2-6/h3-6H,1-2H2,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid?
4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 238.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61479564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).