2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol

C24H22N3O4S+ — CID 4560457

IUPAC2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(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/p+1
InChIKeyQKZRRGSYSBVQHQ-UHFFFAOYSA-O
MW448.52 g/mol
LogP5.10
Rot. Bonds8

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

2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol (PubChem CID 4560457) has the molecular formula C24H22N3O4S+ and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
PubChem CID4560457
Molecular FormulaC24H22N3O4S+
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(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/p+1
InChIKeyQKZRRGSYSBVQHQ-UHFFFAOYSA-O
XLogP5.10
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol (CID 4560457) is 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol is COc1ccc(-c2csc(Nc3ccccc3)[n+]2CC(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol?
The InChIKey is QKZRRGSYSBVQHQ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol?
2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol has a molecular weight of 448.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 4560457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).