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

C19H17N3O3S2 — CID 2243274

IUPAC2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCCc1ccccc1
InChIInChI=1S/C19H17N3O3S2/c23-18(20-10-9-14-5-2-1-3-6-14)13-27-19-21-17(12-26-19)15-7-4-8-16(11-15)22(24)25/h1-8,11-12H,9-10,13H2,(H,20,23)
InChIKeyMENDLRBAFZIMIM-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.17
Rot. Bonds8

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

2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 2243274) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID2243274
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCCc1ccccc1
InChIInChI=1S/C19H17N3O3S2/c23-18(20-10-9-14-5-2-1-3-6-14)13-27-19-21-17(12-26-19)15-7-4-8-16(11-15)22(24)25/h1-8,11-12H,9-10,13H2,(H,20,23)
InChIKeyMENDLRBAFZIMIM-UHFFFAOYSA-N
XLogP4.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 2243274) is 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCCc1ccccc1.
What is the InChIKey of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is MENDLRBAFZIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-18(20-10-9-14-5-2-1-3-6-14)13-27-19-21-17(12-26-19)15-7-4-8-16(11-15)22(24)25/h1-8,11-12H,9-10,13H2,(H,20,23).
What are the key properties of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).