4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide

C18H13ClFN3O3S — CID 7518536

IUPAC4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClFN3O3S/c19-15-5-4-11(9-16(15)23(25)26)17(24)21-7-6-14-10-27-18(22-14)12-2-1-3-13(20)8-12/h1-5,8-10H,6-7H2,(H,21,24)
InChIKeyNJTJTBAFFGQDGX-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.48
Rot. Bonds6

About 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide

4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide (PubChem CID 7518536) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
PubChem CID7518536
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClFN3O3S/c19-15-5-4-11(9-16(15)23(25)26)17(24)21-7-6-14-10-27-18(22-14)12-2-1-3-13(20)8-12/h1-5,8-10H,6-7H2,(H,21,24)
InChIKeyNJTJTBAFFGQDGX-UHFFFAOYSA-N
XLogP4.48
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565228
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-N'-(2-nitrophenyl)oxamide
CID 7518590
3,4-diethoxy-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7518505
3-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317449
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7216589
4-fluoro-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 110317450
3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7163672
5-bromo-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]furan-2-carboxamide
CID 7216624
2-(4-chlorophenoxy)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]acetamide
CID 7216597
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-(3-fluorophenyl)benzamide
CID 131899873
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-nitrobenzamide
CID 35341875

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide (CID 7518536) is 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide is O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
The InChIKey is NJTJTBAFFGQDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c19-15-5-4-11(9-16(15)23(25)26)17(24)21-7-6-14-10-27-18(22-14)12-2-1-3-13(20)8-12/h1-5,8-10H,6-7H2,(H,21,24).
What are the key properties of 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide has a molecular weight of 405.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 7518536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).