4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

C17H12FN3O3S2 — CID 8919383

IUPAC4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1cnc(NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H12FN3O3S2/c1-10-9-19-17(25-10)20-16(22)11-2-7-15(14(8-11)21(23)24)26-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20,22)
InChIKeyNZGWVLZWKDLHSX-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.90
Rot. Bonds5

About 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide

4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 8919383) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID8919383
Molecular FormulaC17H12FN3O3S2
Molecular Weight389.43 g/mol
Exact Mass389.03
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1cnc(NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H12FN3O3S2/c1-10-9-19-17(25-10)20-16(22)11-2-7-15(14(8-11)21(23)24)26-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20,22)
InChIKeyNZGWVLZWKDLHSX-UHFFFAOYSA-N
XLogP4.90
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.90
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-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
N-(5-methyl-1,3-thiazol-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4314491
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 63212388
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 62165491
N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
CID 139441213
4-bromo-3-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 47421860
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
3-acetamido-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 47366046
4-[(3S)-3-methylpiperidin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 8919608
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 8919383) is 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is Cc1cnc(NC(=O)c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is NZGWVLZWKDLHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c1-10-9-19-17(25-10)20-16(22)11-2-7-15(14(8-11)21(23)24)26-13-5-3-12(18)4-6-13/h2-9H,1H3,(H,19,20,22).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 389.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 8919383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).