N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide

C18H12ClN3O4S — CID 3636527

IUPACN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
SMILESCC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C18H12ClN3O4S/c1-10(23)16-15(11-5-3-2-4-6-11)20-18(27-16)21-17(24)13-9-12(22(25)26)7-8-14(13)19/h2-9H,1H3,(H,20,21,24)
InChIKeyOXVVIUUYVKCMOM-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.83
Rot. Bonds5

About N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide (PubChem CID 3636527) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
PubChem CID3636527
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC NameN-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
SMILESCC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C18H12ClN3O4S/c1-10(23)16-15(11-5-3-2-4-6-11)20-18(27-16)21-17(24)13-9-12(22(25)26)7-8-14(13)19/h2-9H,1H3,(H,20,21,24)
InChIKeyOXVVIUUYVKCMOM-UHFFFAOYSA-N
XLogP4.83
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.83
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

ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466862
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 7920283
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
2,5-dichloro-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 4307755
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-bromo-5-methoxybenzamide
CID 26196544
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1,5-dimethylpyrazole-3-carboxamide
CID 16952111
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1114790
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide?
The IUPAC name of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide (CID 3636527) is N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide is CC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide?
The InChIKey is OXVVIUUYVKCMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c1-10(23)16-15(11-5-3-2-4-6-11)20-18(27-16)21-17(24)13-9-12(22(25)26)7-8-14(13)19/h2-9H,1H3,(H,20,21,24).
What are the key properties of N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide?
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide has a molecular weight of 401.83 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 3636527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).