(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C13H8N4O4S — CID 7971344

IUPAC(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1
InChIInChI=1S/C13H8N4O4S/c14-7-9(12(19)16-13-15-3-4-22-13)5-8-1-2-11(18)10(6-8)17(20)21/h1-6,18H,(H,15,16,19)/b9-5+
InChIKeyIXGVRTSFLJZZJA-WEVVVXLNSA-N
MW316.30 g/mol
LogP2.30
Rot. Bonds4

About (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 7971344) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID7971344
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1
InChIInChI=1S/C13H8N4O4S/c14-7-9(12(19)16-13-15-3-4-22-13)5-8-1-2-11(18)10(6-8)17(20)21/h1-6,18H,(H,15,16,19)/b9-5+
InChIKeyIXGVRTSFLJZZJA-WEVVVXLNSA-N
XLogP2.30
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
CID 19574936
2-nitro-4-[(E)-(1,3-thiazol-2-ylhydrazinylidene)methyl]phenol
CID 135570869
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(Z)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918842
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 7971344) is (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1nccs1.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is IXGVRTSFLJZZJA-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H8N4O4S/c14-7-9(12(19)16-13-15-3-4-22-13)5-8-1-2-11(18)10(6-8)17(20)21/h1-6,18H,(H,15,16,19)/b9-5+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 316.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 7971344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).