N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide

C22H17N3OS4 — CID 41363097

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCSc1cccc2sc(N(CCc3cccs3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H17N3OS4/c1-27-17-9-4-10-18-19(17)24-22(30-18)25(12-11-14-6-5-13-28-14)21(26)20-23-15-7-2-3-8-16(15)29-20/h2-10,13H,11-12H2,1H3
InChIKeyNIIUUYFMSVEYBY-UHFFFAOYSA-N
MW467.67 g/mol
LogP6.58
Rot. Bonds6

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 41363097) has the molecular formula C22H17N3OS4 and a molecular weight of 467.67 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID41363097
Molecular FormulaC22H17N3OS4
Molecular Weight467.67 g/mol
Exact Mass467.03
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCSc1cccc2sc(N(CCc3cccs3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H17N3OS4/c1-27-17-9-4-10-18-19(17)24-22(30-18)25(12-11-14-6-5-13-28-14)21(26)20-23-15-7-2-3-8-16(15)29-20/h2-10,13H,11-12H2,1H3
InChIKeyNIIUUYFMSVEYBY-UHFFFAOYSA-N
XLogP6.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 41363084
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949869
2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 41363588
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
CID 8702772
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 16808409
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 16808365
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44926235
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7208322
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 41363445
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 16938917

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide (CID 41363097) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide is CSc1cccc2sc(N(CCc3cccs3)C(=O)c3nc4ccccc4s3)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is NIIUUYFMSVEYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS4/c1-27-17-9-4-10-18-19(17)24-22(30-18)25(12-11-14-6-5-13-28-14)21(26)20-23-15-7-2-3-8-16(15)29-20/h2-10,13H,11-12H2,1H3.
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 467.67 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 41363097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).