(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol

C24H21N3O4S — CID 1212504

IUPAC(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-31-21-13-9-17(10-14-21)22-16-32-24(25-19-5-3-2-4-6-19)26(22)15-23(28)18-7-11-20(12-8-18)27(29)30/h2-14,16,23,28H,15H2,1H3/b25-24-/t23-/m1/s1
InChIKeyQKZRRGSYSBVQHQ-YSBOMUIGSA-N
MW447.52 g/mol
LogP5.10
Rot. Bonds7

About (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol

(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol (PubChem CID 1212504) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol
PubChem CID1212504
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol
SMILESCOc1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-31-21-13-9-17(10-14-21)22-16-32-24(25-19-5-3-2-4-6-19)26(22)15-23(28)18-7-11-20(12-8-18)27(29)30/h2-14,16,23,28H,15H2,1H3/b25-24-/t23-/m1/s1
InChIKeyQKZRRGSYSBVQHQ-YSBOMUIGSA-N
XLogP5.10
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 71902601
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
2-[2-(2-methoxyphenyl)imino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]ethanol
CID 18581571
N-(3-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392938
3-(3,3-diphenylpropyl)-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 23740403
4-(4-methoxyphenyl)-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 2383036
3-(4-methoxyphenyl)-4-(4-nitrophenyl)-N-pyrimidin-2-yl-1,3-thiazol-2-imine
CID 98172711
2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
CID 4560457
tert-butyl N-[3-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]propyl]carbamate
CID 22351001
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 90484802

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol (CID 1212504) is (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol is COc1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol?
The InChIKey is QKZRRGSYSBVQHQ-YSBOMUIGSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-31-21-13-9-17(10-14-21)22-16-32-24(25-19-5-3-2-4-6-19)26(22)15-23(28)18-7-11-20(12-8-18)27(29)30/h2-14,16,23,28H,15H2,1H3/b25-24-/t23-/m1/s1.
What are the key properties of (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol?
(1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol has a molecular weight of 447.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 1212504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).