(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid

C12H10N2O3S2 — CID 7223552

IUPAC(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C12H10N2O3S2/c1-7(5-10(15)16)11(17)14-12-13-8(6-19-12)9-3-2-4-18-9/h2-6H,1H3,(H,15,16)(H,13,14,17)/b7-5-
InChIKeyCZFXDWXCICVQTH-ALCCZGGFSA-N
MW294.36 g/mol
LogP2.84
Rot. Bonds4

About (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid

(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid (PubChem CID 7223552) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid
PubChem CID7223552
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C12H10N2O3S2/c1-7(5-10(15)16)11(17)14-12-13-8(6-19-12)9-3-2-4-18-9/h2-6H,1H3,(H,15,16)(H,13,14,17)/b7-5-
InChIKeyCZFXDWXCICVQTH-ALCCZGGFSA-N
XLogP2.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid (CID 7223552) is (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1nc(-c2cccs2)cs1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid?
The InChIKey is CZFXDWXCICVQTH-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c1-7(5-10(15)16)11(17)14-12-13-8(6-19-12)9-3-2-4-18-9/h2-6H,1H3,(H,15,16)(H,13,14,17)/b7-5-.
What are the key properties of (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid has a molecular weight of 294.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 7223552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).