2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C18H15N3O3S2 — CID 18586787

IUPAC2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCSc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-25-15-7-5-12(6-8-15)9-17(22)20-18-19-16(11-26-18)13-3-2-4-14(10-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)
InChIKeyYHGGAHBZBDDUFD-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.62
Rot. Bonds6

About 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 18586787) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID18586787
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCSc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-25-15-7-5-12(6-8-15)9-17(22)20-18-19-16(11-26-18)13-3-2-4-14(10-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)
InChIKeyYHGGAHBZBDDUFD-UHFFFAOYSA-N
XLogP4.62
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.62
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

2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(4-methoxy-3-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16848061
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
4-ethylsulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 7295253
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593968
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 18586787) is 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is CSc1ccc(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YHGGAHBZBDDUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-25-15-7-5-12(6-8-15)9-17(22)20-18-19-16(11-26-18)13-3-2-4-14(10-13)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22).
What are the key properties of 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 18586787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).