4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate

C18H9ClN3O3S- — CID 7121362

IUPAC4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
SMILESN#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/p-1
InChIKeyFRLHPQFGRNXFLL-UHFFFAOYSA-M
MW382.81 g/mol
LogP4.51
Rot. Bonds4

About 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate

4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate (PubChem CID 7121362) has the molecular formula C18H9ClN3O3S- and a molecular weight of 382.81 g/mol. Its IUPAC name is 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
PubChem CID7121362
Molecular FormulaC18H9ClN3O3S-
Molecular Weight382.81 g/mol
Exact Mass382.01
IUPAC Name4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate
SMILESN#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/p-1
InChIKeyFRLHPQFGRNXFLL-UHFFFAOYSA-M
XLogP4.51
TPSA102.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitro-4-propoxyphenyl)prop-2-enenitrile
CID 110531007
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 110530286
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
(Z)-3-(3-chlorophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121309
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110533967
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate?
The IUPAC name of 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate (CID 7121362) is 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate.
What is the SMILES notation for 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate?
The canonical SMILES for 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate is N#CC(=Cc1ccc([O-])c([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate?
The InChIKey is FRLHPQFGRNXFLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H10ClN3O3S/c19-14-4-2-12(3-5-14)15-10-26-18(21-15)13(9-20)7-11-1-6-17(23)16(8-11)22(24)25/h1-8,10,23H/p-1.
What are the key properties of 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate?
4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate has a molecular weight of 382.81 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-nitrophenolate is sourced from PubChem (CID 7121362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).