(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone

C24H14N2O4S2 — CID 23906151

IUPAC(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2o1)c1nc(-c2ccc(Sc3ccccc3)cc2)cs1
InChIInChI=1S/C24H14N2O4S2/c27-23(22-13-16-12-17(26(28)29)8-11-21(16)30-22)24-25-20(14-31-24)15-6-9-19(10-7-15)32-18-4-2-1-3-5-18/h1-14H
InChIKeyKTGMJZOXJPLKNV-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.85
Rot. Bonds6

About (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone

(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone (PubChem CID 23906151) has the molecular formula C24H14N2O4S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone
PubChem CID23906151
Molecular FormulaC24H14N2O4S2
Molecular Weight458.52 g/mol
Exact Mass458.04
IUPAC Name(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2o1)c1nc(-c2ccc(Sc3ccccc3)cc2)cs1
InChIInChI=1S/C24H14N2O4S2/c27-23(22-13-16-12-17(26(28)29)8-11-21(16)30-22)24-25-20(14-31-24)15-6-9-19(10-7-15)32-18-4-2-1-3-5-18/h1-14H
InChIKeyKTGMJZOXJPLKNV-UHFFFAOYSA-N
XLogP6.85
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.85
H-Bond Donors ≤ 50
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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Related Compounds

(5-bromo-1-benzofuran-2-yl)-[4-(4-bromophenyl)-1,3-thiazol-2-yl]methanone
CID 23824758
(5-methyl-2-phenyl-1,3-oxazol-4-yl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 10497900
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
5-nitro-N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
CID 87658524
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
(Z)-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 135847069

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone (CID 23906151) is (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2o1)c1nc(-c2ccc(Sc3ccccc3)cc2)cs1.
What is the InChIKey of (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is KTGMJZOXJPLKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O4S2/c27-23(22-13-16-12-17(26(28)29)8-11-21(16)30-22)24-25-20(14-31-24)15-6-9-19(10-7-15)32-18-4-2-1-3-5-18/h1-14H.
What are the key properties of (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone?
(5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1-benzofuran-2-yl)-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 23906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).