N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

C17H12ClN3O3S — CID 1373010

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O3S/c18-13-3-1-2-11(8-13)9-15-10-19-17(25-15)20-16(22)12-4-6-14(7-5-12)21(23)24/h1-8,10H,9H2,(H,19,20,22)
InChIKeyNYUKRSVZHHZCOC-UHFFFAOYSA-N
MW373.82 g/mol
LogP4.55
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 1373010) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID1373010
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClN3O3S/c18-13-3-1-2-11(8-13)9-15-10-19-17(25-15)20-16(22)12-4-6-14(7-5-12)21(23)24/h1-8,10H,9H2,(H,19,20,22)
InChIKeyNYUKRSVZHHZCOC-UHFFFAOYSA-N
XLogP4.55
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.55
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

4-Nitro-N-(2-thiazolyl)benzamide
CID 230363
N-(2-chloro-6-methylphenyl)-2-[(phenylcarbonyl)amino]-1,3-thiazole-5-carboxamide
CID 21911468
4-chloro-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 749218
(2-Anilino-1,3-thiazol-5-yl)(3,4-dichlorophenyl)methanone
CID 1482538
(4-Chlorophenyl)[2-(phenylamino)-5-thiazolyl]methanone
CID 1482534
[2-(2-Chloroanilino)-1,3-thiazol-5-yl](phenyl)methanone
CID 1485907
3-chloro-4-(3,3-dimethylbutyrylamino)-N-thiazol-2-ylbenzamide
CID 11163971
N-(5-chlorothiazol-2-yl)-4-(3,3-dimethylbutyrylamino)benzamide
CID 51050120
2-chloro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 672387
3-Chloro-4-nitro-N-(5-nitro-2-thiazolyl)-benzamide
CID 11537217
N-[5-(2,5-Dichloro-benzyl)-thiazol-2-yl]-4-nitro-benzamide
CID 1113554
N-[5-(2,3-Dichloro-benzyl)-thiazol-2-yl]-4-nitro-benzamide
CID 1113555

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 1373010) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is NYUKRSVZHHZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c18-13-3-1-2-11(8-13)9-15-10-19-17(25-15)20-16(22)12-4-6-14(7-5-12)21(23)24/h1-8,10H,9H2,(H,19,20,22).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 373.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1373010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).