N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide

C19H17N3O4S2 — CID 4855752

IUPACN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCOc1ccc(-c2nc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)sc2C)cc1
InChIInChI=1S/C19H17N3O4S2/c1-12-18(13-3-7-15(26-2)8-4-13)21-19(28-12)20-17(23)11-27-16-9-5-14(6-10-16)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyOJZYMGQTSHCJPE-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.77
Rot. Bonds7

About N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide

N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 4855752) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID4855752
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCOc1ccc(-c2nc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)sc2C)cc1
InChIInChI=1S/C19H17N3O4S2/c1-12-18(13-3-7-15(26-2)8-4-13)21-19(28-12)20-17(23)11-27-16-9-5-14(6-10-16)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyOJZYMGQTSHCJPE-UHFFFAOYSA-N
XLogP4.77
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide (CID 4855752) is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide is COc1ccc(-c2nc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)sc2C)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is OJZYMGQTSHCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-12-18(13-3-7-15(26-2)8-4-13)21-19(28-12)20-17(23)11-27-16-9-5-14(6-10-16)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 415.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 4855752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).