2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid

C23H19N3O5S — CID 73053328

IUPAC2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)O)s2)ccc1OC1CCCCC1
InChIInChI=1S/C23H19N3O5S/c24-13-16-12-15(8-11-19(16)31-18-4-2-1-3-5-18)22-25-20(21(32-22)23(27)28)14-6-9-17(10-7-14)26(29)30/h6-12,18H,1-5H2,(H,27,28)
InChIKeyNDTWRWVQIOSGOS-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.67
Rot. Bonds6

About 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid

2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 73053328) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID73053328
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)O)s2)ccc1OC1CCCCC1
InChIInChI=1S/C23H19N3O5S/c24-13-16-12-15(8-11-19(16)31-18-4-2-1-3-5-18)22-25-20(21(32-22)23(27)28)14-6-9-17(10-7-14)26(29)30/h6-12,18H,1-5H2,(H,27,28)
InChIKeyNDTWRWVQIOSGOS-UHFFFAOYSA-N
XLogP5.67
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid (CID 73053328) is 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid is N#Cc1cc(-c2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)O)s2)ccc1OC1CCCCC1.
What is the InChIKey of 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NDTWRWVQIOSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c24-13-16-12-15(8-11-19(16)31-18-4-2-1-3-5-18)22-25-20(21(32-22)23(27)28)14-6-9-17(10-7-14)26(29)30/h6-12,18H,1-5H2,(H,27,28).
What are the key properties of 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 449.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 73053328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).