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

C18H16N2OS3 — CID 4822322

IUPAC4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nc2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2s1
InChIInChI=1S/C18H16N2OS3/c1-11-19-15-7-6-14(10-16(15)24-11)20-17(21)12-2-4-13(5-3-12)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3,(H,20,21)
InChIKeyHZJMKPSGRISBAB-UHFFFAOYSA-N
MW372.54 g/mol
LogP5.34
Rot. Bonds3

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

4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4822322) has the molecular formula C18H16N2OS3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID4822322
Molecular FormulaC18H16N2OS3
Molecular Weight372.54 g/mol
Exact Mass372.04
IUPAC Name4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nc2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2s1
InChIInChI=1S/C18H16N2OS3/c1-11-19-15-7-6-14(10-16(15)24-11)20-17(21)12-2-4-13(5-3-12)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3,(H,20,21)
InChIKeyHZJMKPSGRISBAB-UHFFFAOYSA-N
XLogP5.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8582473
3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 7915285
3-methoxy-4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 26693829
4-(benzenesulfonamido)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 24636272
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 9046668
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 46807139
N-(1,3-benzothiazol-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8882679
4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4822322) is 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is Cc1nc2ccc(NC(=O)c3ccc(C4SCCS4)cc3)cc2s1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is HZJMKPSGRISBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS3/c1-11-19-15-7-6-14(10-16(15)24-11)20-17(21)12-2-4-13(5-3-12)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 372.54 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4822322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).