N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide

C18H15N3O3S2 — CID 26176511

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide
SMILESCc1csc(N(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)n1
InChIInChI=1S/C18H15N3O3S2/c1-13-11-26-18(19-13)20(14-5-3-2-4-6-14)17(22)12-25-16-9-7-15(8-10-16)21(23)24/h2-11H,12H2,1H3
InChIKeyPDAFDZJNVZETKB-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.82
Rot. Bonds6

About N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide (PubChem CID 26176511) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide
PubChem CID26176511
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide
SMILESCc1csc(N(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)n1
InChIInChI=1S/C18H15N3O3S2/c1-13-11-26-18(19-13)20(14-5-3-2-4-6-14)17(22)12-25-16-9-7-15(8-10-16)21(23)24/h2-11H,12H2,1H3
InChIKeyPDAFDZJNVZETKB-UHFFFAOYSA-N
XLogP4.82
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide (CID 26176511) is N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide is Cc1csc(N(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide?
The InChIKey is PDAFDZJNVZETKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-13-11-26-18(19-13)20(14-5-3-2-4-6-14)17(22)12-25-16-9-7-15(8-10-16)21(23)24/h2-11H,12H2,1H3.
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide has a molecular weight of 385.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 26176511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).