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

C16H13N3O3S2 — CID 90546827

IUPACN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-3-2-8-23-13)9-17-15(20)11-4-6-12(7-5-11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyQIIZGDIFGJXFCO-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.02
Rot. Bonds5

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

N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide (PubChem CID 90546827) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
PubChem CID90546827
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC NameN-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(-c2cccs2)sc1CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-3-2-8-23-13)9-17-15(20)11-4-6-12(7-5-11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyQIIZGDIFGJXFCO-UHFFFAOYSA-N
XLogP4.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.02
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

3,4-dichloro-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzamide
CID 90546721
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 121122679
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 71795404
2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]propanamide
CID 90546705
4-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 90546415
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2-naphthalen-1-ylacetamide
CID 90546719
2-methoxy-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]benzamide
CID 90546701
2-acetamido-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546880
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]cyclopropanecarboxamide
CID 90546633
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-oxo-4-phenylbutanamide
CID 90546787
4-methyl-N-[(2-nitrophenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 87004969
1-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 90546800

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide (CID 90546827) is N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide is Cc1nc(-c2cccs2)sc1CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide?
The InChIKey is QIIZGDIFGJXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-10-14(24-16(18-10)13-3-2-8-23-13)9-17-15(20)11-4-6-12(7-5-11)19(21)22/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide?
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide has a molecular weight of 359.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 90546827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).