5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide

C18H11N3O3S2 — CID 4175471

IUPAC5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H11N3O3S2/c22-17(16-9-12-8-13(21(23)24)6-7-15(12)26-16)20-18-19-14(10-25-18)11-4-2-1-3-5-11/h1-10H,(H,19,20,22)
InChIKeyVUOCOMHOHHKOMP-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.19
Rot. Bonds4

About 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide

5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 4175471) has the molecular formula C18H11N3O3S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID4175471
Molecular FormulaC18H11N3O3S2
Molecular Weight381.44 g/mol
Exact Mass381.02
IUPAC Name5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C18H11N3O3S2/c22-17(16-9-12-8-13(21(23)24)6-7-15(12)26-16)20-18-19-14(10-25-18)11-4-2-1-3-5-11/h1-10H,(H,19,20,22)
InChIKeyVUOCOMHOHHKOMP-UHFFFAOYSA-N
XLogP5.19
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 4113948
5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3555955
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213
2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 24568455
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 4175471) is 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is VUOCOMHOHHKOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S2/c22-17(16-9-12-8-13(21(23)24)6-7-15(12)26-16)20-18-19-14(10-25-18)11-4-2-1-3-5-11/h1-10H,(H,19,20,22).
What are the key properties of 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide?
5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4175471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).