4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline

C23H19N3O2S — CID 22301166

IUPAC4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline
SMILESCc1ccc(N2C(c3ccc([N+](=O)[O-])cc3)=CS/C2=C\c2ccc(N)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-10-20(11-3-16)25-22(18-6-12-21(13-7-18)26(27)28)15-29-23(25)14-17-4-8-19(24)9-5-17/h2-15H,24H2,1H3/b23-14-
InChIKeyNOHIYSXIFZOJTA-UCQKPKSFSA-N
MW401.49 g/mol
LogP6.04
Rot. Bonds4

About 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline

4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline (PubChem CID 22301166) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline.

Molecular Properties

Compound Name4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline
PubChem CID22301166
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline
SMILESCc1ccc(N2C(c3ccc([N+](=O)[O-])cc3)=CS/C2=C\c2ccc(N)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-10-20(11-3-16)25-22(18-6-12-21(13-7-18)26(27)28)15-29-23(25)14-17-4-8-19(24)9-5-17/h2-15H,24H2,1H3/b23-14-
InChIKeyNOHIYSXIFZOJTA-UCQKPKSFSA-N
XLogP6.04
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline?
The IUPAC name of 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline (CID 22301166) is 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline.
What is the SMILES notation for 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline?
The canonical SMILES for 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline is Cc1ccc(N2C(c3ccc([N+](=O)[O-])cc3)=CS/C2=C\c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline?
The InChIKey is NOHIYSXIFZOJTA-UCQKPKSFSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-2-10-20(11-3-16)25-22(18-6-12-21(13-7-18)26(27)28)15-29-23(25)14-17-4-8-19(24)9-5-17/h2-15H,24H2,1H3/b23-14-.
What are the key properties of 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline?
4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline has a molecular weight of 401.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline is sourced from PubChem (CID 22301166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).