2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide

C16H13N3O4S2 — CID 3651373

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S2/c1-23-10-6-7-11(13(8-10)19(21)22)17-15(20)9-24-16-18-12-4-2-3-5-14(12)25-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyNMBXYAWUOCSHGW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.94
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3651373) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID3651373
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S2/c1-23-10-6-7-11(13(8-10)19(21)22)17-15(20)9-24-16-18-12-4-2-3-5-14(12)25-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyNMBXYAWUOCSHGW-UHFFFAOYSA-N
XLogP3.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.94
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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Related Compounds

N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4791609
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1537190
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9006528
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 15945426
N-(3-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 110700614
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 1339803
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1035056
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1037976
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1933140
N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1318889

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3651373) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is NMBXYAWUOCSHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-23-10-6-7-11(13(8-10)19(21)22)17-15(20)9-24-16-18-12-4-2-3-5-14(12)25-16/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3651373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).