4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C18H15N3O3S2 — CID 7295253

IUPAC4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCSc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-2-25-15-8-6-12(7-9-15)17(22)20-18-19-16(11-26-18)13-4-3-5-14(10-13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChIKeyYQKWZSCFFUODIX-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.08
Rot. Bonds6

About 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 7295253) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID7295253
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCSc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-2-25-15-8-6-12(7-9-15)17(22)20-18-19-16(11-26-18)13-4-3-5-14(10-13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)
InChIKeyYQKWZSCFFUODIX-UHFFFAOYSA-N
XLogP5.08
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.08
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

4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 41363905
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474
N-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18900813
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
4-ethylsulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 7579191

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 7295253) is 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CCSc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is YQKWZSCFFUODIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-2-25-15-8-6-12(7-9-15)17(22)20-18-19-16(11-26-18)13-4-3-5-14(10-13)21(23)24/h3-11H,2H2,1H3,(H,19,20,22).
What are the key properties of 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 7295253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).