N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide

C17H13ClN2OS3 — CID 8582473

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H13ClN2OS3/c18-12-5-6-13-14(9-12)24-17(19-13)20-15(21)10-1-3-11(4-2-10)16-22-7-8-23-16/h1-6,9,16H,7-8H2,(H,19,20,21)
InChIKeyQSLYZHGMTKGSOC-UHFFFAOYSA-N
MW392.96 g/mol
LogP5.68
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 8582473) has the molecular formula C17H13ClN2OS3 and a molecular weight of 392.96 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID8582473
Molecular FormulaC17H13ClN2OS3
Molecular Weight392.96 g/mol
Exact Mass391.99
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H13ClN2OS3/c18-12-5-6-13-14(9-12)24-17(19-13)20-15(21)10-1-3-11(4-2-10)16-22-7-8-23-16/h1-6,9,16H,7-8H2,(H,19,20,21)
InChIKeyQSLYZHGMTKGSOC-UHFFFAOYSA-N
XLogP5.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.96
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8882679
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 51600039
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 43436936
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107020053
6-amino-N-(6-chloro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 62151620
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3606712
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156338
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (CID 8582473) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is QSLYZHGMTKGSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS3/c18-12-5-6-13-14(9-12)24-17(19-13)20-15(21)10-1-3-11(4-2-10)16-22-7-8-23-16/h1-6,9,16H,7-8H2,(H,19,20,21).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 392.96 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 8582473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).