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

C17H12ClN3O3S2 — CID 1313487

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S2/c18-12-6-4-11(5-7-12)15-9-25-17(20-15)26-10-16(22)19-13-2-1-3-14(8-13)21(23)24/h1-9H,10H2,(H,19,22)
InChIKeyRPBMFDLLSMDJII-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.10
Rot. Bonds6

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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 1313487) has the molecular formula C17H12ClN3O3S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID1313487
Molecular FormulaC17H12ClN3O3S2
Molecular Weight405.89 g/mol
Exact Mass405.00
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN3O3S2/c18-12-6-4-11(5-7-12)15-9-25-17(20-15)26-10-16(22)19-13-2-1-3-14(8-13)21(23)24/h1-9H,10H2,(H,19,22)
InChIKeyRPBMFDLLSMDJII-UHFFFAOYSA-N
XLogP5.10
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.10
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-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 1313487) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is RPBMFDLLSMDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S2/c18-12-6-4-11(5-7-12)15-9-25-17(20-15)26-10-16(22)19-13-2-1-3-14(8-13)21(23)24/h1-9H,10H2,(H,19,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 405.89 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1313487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).