[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate

C20H13N3O4S — CID 7448344

IUPAC[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H13N3O4S/c1-13(24)27-18-7-5-14(6-8-18)9-16(11-21)20-22-19(12-28-20)15-3-2-4-17(10-15)23(25)26/h2-10,12H,1H3/b16-9-
InChIKeyJZEQDCPTXWJVDB-SXGWCWSVSA-N
MW391.41 g/mol
LogP4.71
Rot. Bonds5

About [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate

[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate (PubChem CID 7448344) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
PubChem CID7448344
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(/C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H13N3O4S/c1-13(24)27-18-7-5-14(6-8-18)9-16(11-21)20-22-19(12-28-20)15-3-2-4-17(10-15)23(25)26/h2-10,12H,1H3/b16-9-
InChIKeyJZEQDCPTXWJVDB-SXGWCWSVSA-N
XLogP4.71
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135470826
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135938623
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 18864205
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 2856470
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 2856303
N-[4-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3473096

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate (CID 7448344) is [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C(/C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate?
The InChIKey is JZEQDCPTXWJVDB-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H13N3O4S/c1-13(24)27-18-7-5-14(6-8-18)9-16(11-21)20-22-19(12-28-20)15-3-2-4-17(10-15)23(25)26/h2-10,12H,1H3/b16-9-.
What are the key properties of [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate?
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate has a molecular weight of 391.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 7448344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).