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

C16H13N3O4S — CID 121123486

IUPACN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1nc(-c2ccco2)sc1CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-10-14(24-16(18-10)13-6-3-7-23-13)9-17-15(20)11-4-2-5-12(8-11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyDAXIYWYUQMWBTI-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.55
Rot. Bonds5

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

N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide (PubChem CID 121123486) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
PubChem CID121123486
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC NameN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
SMILESCc1nc(-c2ccco2)sc1CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-10-14(24-16(18-10)13-6-3-7-23-13)9-17-15(20)11-4-2-5-12(8-11)19(21)22/h2-8H,9H2,1H3,(H,17,20)
InChIKeyDAXIYWYUQMWBTI-UHFFFAOYSA-N
XLogP3.55
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.55
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

N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3,4-dimethylbenzamide
CID 121123528
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 121123542
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 121123601
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-1,2-oxazole-5-carboxamide
CID 121123610
2-fluoro-N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]benzamide
CID 121123478
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]pyrazine-2-carboxamide
CID 121123691
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-methylbutanamide
CID 121123522
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
2-(2-fluorophenyl)-N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]acetamide
CID 121123607
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 121123734
1-[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62699846
1-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(naphthalen-1-ylmethyl)urea
CID 121123827

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide (CID 121123486) is N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide is Cc1nc(-c2ccco2)sc1CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
The InChIKey is DAXIYWYUQMWBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-14(24-16(18-10)13-6-3-7-23-13)9-17-15(20)11-4-2-5-12(8-11)19(21)22/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide?
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 343.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 121123486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).