2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide

C15H9Cl2N3O3S2 — CID 3463949

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9Cl2N3O3S2/c16-8-1-4-13-12(5-8)19-15(25-13)24-7-14(21)18-11-3-2-9(20(22)23)6-10(11)17/h1-6H,7H2,(H,18,21)
InChIKeyKFUTXZKBKYLHDJ-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.24
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide (PubChem CID 3463949) has the molecular formula C15H9Cl2N3O3S2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
PubChem CID3463949
Molecular FormulaC15H9Cl2N3O3S2
Molecular Weight414.30 g/mol
Exact Mass412.95
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9Cl2N3O3S2/c16-8-1-4-13-12(5-8)19-15(25-13)24-7-14(21)18-11-3-2-9(20(22)23)6-10(11)17/h1-6H,7H2,(H,18,21)
InChIKeyKFUTXZKBKYLHDJ-UHFFFAOYSA-N
XLogP5.24
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.24
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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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 3884112
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 3427027
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
CID 171481788

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide (CID 3463949) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?
The InChIKey is KFUTXZKBKYLHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O3S2/c16-8-1-4-13-12(5-8)19-15(25-13)24-7-14(21)18-11-3-2-9(20(22)23)6-10(11)17/h1-6H,7H2,(H,18,21).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide has a molecular weight of 414.30 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide is sourced from PubChem (CID 3463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).