3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

C13H13N3O3S — CID 22170547

IUPAC3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N3O3S/c1-8(2)11-7-14-13(20-11)15-12(17)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeySJYQSWHVGDUVET-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.43
Rot. Bonds4

About 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 22170547) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
PubChem CID22170547
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
SMILESCC(C)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13N3O3S/c1-8(2)11-7-14-13(20-11)15-12(17)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeySJYQSWHVGDUVET-UHFFFAOYSA-N
XLogP3.43
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.43
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-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 976113
4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 87952464
3,4-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170799
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 1113549
methyl 4-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170458
4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
4-methylsulfanyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170516
3,5-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170540
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 22170547) is 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is CC(C)c1cnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is SJYQSWHVGDUVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(2)11-7-14-13(20-11)15-12(17)9-4-3-5-10(6-9)16(18)19/h3-8H,1-2H3,(H,14,15,17).
What are the key properties of 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide?
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 291.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 22170547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).