(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid

C17H13N3O6S — CID 92856191

IUPAC(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc(NC(=O)/C=C/C(=O)O)ccc1-c1cncs1
InChIInChI=1S/C17H13N3O6S/c21-14(3-5-16(23)24)19-10-1-2-11(13-8-18-9-27-13)12(7-10)20-15(22)4-6-17(25)26/h1-9H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b5-3+,6-4-
InChIKeyXHKLAZZWLXWJID-UZNMPDEFSA-N
MW387.37 g/mol
LogP1.97
Rot. Bonds7

About (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 92856191) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID92856191
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cc(NC(=O)/C=C/C(=O)O)ccc1-c1cncs1
InChIInChI=1S/C17H13N3O6S/c21-14(3-5-16(23)24)19-10-1-2-11(13-8-18-9-27-13)12(7-10)20-15(22)4-6-17(25)26/h1-9H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b5-3+,6-4-
InChIKeyXHKLAZZWLXWJID-UZNMPDEFSA-N
XLogP1.97
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid (CID 92856191) is (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cc(NC(=O)/C=C/C(=O)O)ccc1-c1cncs1.
What is the InChIKey of (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is XHKLAZZWLXWJID-UZNMPDEFSA-N. The full InChI is InChI=1S/C17H13N3O6S/c21-14(3-5-16(23)24)19-10-1-2-11(13-8-18-9-27-13)12(7-10)20-15(22)4-6-17(25)26/h1-9H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b5-3+,6-4-.
What are the key properties of (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 387.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]-4-(1,3-thiazol-5-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 92856191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).