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

C16H9Cl2N3OS2 — CID 3427027

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C16H9Cl2N3OS2/c17-10-2-4-14-13(5-10)21-16(24-14)23-8-15(22)20-11-3-1-9(7-19)12(18)6-11/h1-6H,8H2,(H,20,22)
InChIKeyTVBDXJOSIZIVGA-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.21
Rot. Bonds4

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide (PubChem CID 3427027) has the molecular formula C16H9Cl2N3OS2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
PubChem CID3427027
Molecular FormulaC16H9Cl2N3OS2
Molecular Weight394.31 g/mol
Exact Mass392.96
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1Cl
InChIInChI=1S/C16H9Cl2N3OS2/c17-10-2-4-14-13(5-10)21-16(24-14)23-8-15(22)20-11-3-1-9(7-19)12(18)6-11/h1-6H,8H2,(H,20,22)
InChIKeyTVBDXJOSIZIVGA-UHFFFAOYSA-N
XLogP5.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
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-(3-methylsulfanylphenyl)acetamide
CID 7795978
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 8642901
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2338034
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2359493
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4679833
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide (CID 3427027) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1Cl.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide?
The InChIKey is TVBDXJOSIZIVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3OS2/c17-10-2-4-14-13(5-10)21-16(24-14)23-8-15(22)20-11-3-1-9(7-19)12(18)6-11/h1-6H,8H2,(H,20,22).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide has a molecular weight of 394.31 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide is sourced from PubChem (CID 3427027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).