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

C19H16N2OS4 — CID 41363084

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
SMILESCSc1cccc2sc(N(CCc3cccs3)C(=O)c3cccs3)nc12
InChIInChI=1S/C19H16N2OS4/c1-23-14-6-2-7-15-17(14)20-19(26-15)21(10-9-13-5-3-11-24-13)18(22)16-8-4-12-25-16/h2-8,11-12H,9-10H2,1H3
InChIKeyKWYLVFWVXAGSCN-UHFFFAOYSA-N
MW416.62 g/mol
LogP6.03
Rot. Bonds6

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

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide (PubChem CID 41363084) has the molecular formula C19H16N2OS4 and a molecular weight of 416.62 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
PubChem CID41363084
Molecular FormulaC19H16N2OS4
Molecular Weight416.62 g/mol
Exact Mass416.01
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
SMILESCSc1cccc2sc(N(CCc3cccs3)C(=O)c3cccs3)nc12
InChIInChI=1S/C19H16N2OS4/c1-23-14-6-2-7-15-17(14)20-19(26-15)21(10-9-13-5-3-11-24-13)18(22)16-8-4-12-25-16/h2-8,11-12H,9-10H2,1H3
InChIKeyKWYLVFWVXAGSCN-UHFFFAOYSA-N
XLogP6.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 41363097
dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
CID 8702772
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949869
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
CID 7208752
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615772
2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 41363588
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946390
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide (CID 41363084) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide is CSc1cccc2sc(N(CCc3cccs3)C(=O)c3cccs3)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?
The InChIKey is KWYLVFWVXAGSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS4/c1-23-14-6-2-7-15-17(14)20-19(26-15)21(10-9-13-5-3-11-24-13)18(22)16-8-4-12-25-16/h2-8,11-12H,9-10H2,1H3.
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 416.62 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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)thiophene-2-carboxamide is sourced from PubChem (CID 41363084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).