(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C18H9Cl2N3O2S — CID 7373529

IUPAC(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H9Cl2N3O2S/c19-14-5-4-11(16(20)8-14)6-13(9-21)18-22-17(10-26-18)12-2-1-3-15(7-12)23(24)25/h1-8,10H/b13-6-
InChIKeyVYWRJQZOHMTVOL-MLPAPPSSSA-N
MW402.26 g/mol
LogP6.09
Rot. Bonds4

About (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7373529) has the molecular formula C18H9Cl2N3O2S and a molecular weight of 402.26 g/mol. Its IUPAC name is (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7373529
Molecular FormulaC18H9Cl2N3O2S
Molecular Weight402.26 g/mol
Exact Mass400.98
IUPAC Name(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H9Cl2N3O2S/c19-14-5-4-11(16(20)8-14)6-13(9-21)18-22-17(10-26-18)12-2-1-3-15(7-12)23(24)25/h1-8,10H/b13-6-
InChIKeyVYWRJQZOHMTVOL-MLPAPPSSSA-N
XLogP6.09
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
3-(2-bromophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3898172
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
(E)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135470826
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 5289782
(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
CID 5335424
[4-[(Z)-2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]phenyl] acetate
CID 7448344
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 18864204
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7373529) is (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1ccc(Cl)cc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is VYWRJQZOHMTVOL-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H9Cl2N3O2S/c19-14-5-4-11(16(20)8-14)6-13(9-21)18-22-17(10-26-18)12-2-1-3-15(7-12)23(24)25/h1-8,10H/b13-6-.
What are the key properties of (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 402.26 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,4-dichlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7373529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).