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

C17H14N2OS3 — CID 8882679

IUPACN-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H14N2OS3/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)11-5-7-12(8-6-11)16-21-9-10-22-16/h1-8,16H,9-10H2,(H,18,19,20)
InChIKeyXXRTWPCZYQCHHO-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.03
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 8882679) has the molecular formula C17H14N2OS3 and a molecular weight of 358.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID8882679
Molecular FormulaC17H14N2OS3
Molecular Weight358.51 g/mol
Exact Mass358.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H14N2OS3/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)11-5-7-12(8-6-11)16-21-9-10-22-16/h1-8,16H,9-10H2,(H,18,19,20)
InChIKeyXXRTWPCZYQCHHO-UHFFFAOYSA-N
XLogP5.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8582473
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-(1,3-benzothiazol-2-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 35998693
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 8701123
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide (CID 8882679) is N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is O=C(Nc1nc2ccccc2s1)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is XXRTWPCZYQCHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS3/c20-15(19-17-18-13-3-1-2-4-14(13)23-17)11-5-7-12(8-6-11)16-21-9-10-22-16/h1-8,16H,9-10H2,(H,18,19,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 358.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 8882679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).