(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H11N3O4S2 — CID 136781803

IUPAC(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11N3O4S2/c1-24-14-7-10(6-13(16(14)21)20(22)23)5-11(8-18)17-19-12(9-26-17)15-3-2-4-25-15/h2-7,9,21H,1H3/b11-5-
InChIKeyDRVYVVQAKIAKTR-WZUFQYTHSA-N
MW385.43 g/mol
LogP4.56
Rot. Bonds5

About (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 136781803) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID136781803
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC Name(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H11N3O4S2/c1-24-14-7-10(6-13(16(14)21)20(22)23)5-11(8-18)17-19-12(9-26-17)15-3-2-4-25-15/h2-7,9,21H,1H3/b11-5-
InChIKeyDRVYVVQAKIAKTR-WZUFQYTHSA-N
XLogP4.56
TPSA109.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3591574
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5106280
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 4232581
(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781756
4-[(E)-2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7459825
4-[2-cyano-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157957
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 112538626
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 136781803) is (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is DRVYVVQAKIAKTR-WZUFQYTHSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c1-24-14-7-10(6-13(16(14)21)20(22)23)5-11(8-18)17-19-12(9-26-17)15-3-2-4-25-15/h2-7,9,21H,1H3/b11-5-.
What are the key properties of (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 385.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 136781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).