2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide

C22H20N2O3S4 — CID 41363588

IUPAC2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
SMILESCSc1ccccc1C(=O)N(CCc1cccs1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C22H20N2O3S4/c1-28-19-8-4-3-7-17(19)21(25)24(12-11-15-6-5-13-29-15)22-23-18-10-9-16(31(2,26)27)14-20(18)30-22/h3-10,13-14H,11-12H2,1-2H3
InChIKeySFHBNFRCLIYAOH-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.37
Rot. Bonds7

About 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide

2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 41363588) has the molecular formula C22H20N2O3S4 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID41363588
Molecular FormulaC22H20N2O3S4
Molecular Weight488.68 g/mol
Exact Mass488.04
IUPAC Name2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
SMILESCSc1ccccc1C(=O)N(CCc1cccs1)c1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C22H20N2O3S4/c1-28-19-8-4-3-7-17(19)21(25)24(12-11-15-6-5-13-29-15)22-23-18-10-9-16(31(2,26)27)14-20(18)30-22/h3-10,13-14H,11-12H2,1-2H3
InChIKeySFHBNFRCLIYAOH-UHFFFAOYSA-N
XLogP5.37
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)naphthalene-1-carboxamide
CID 41363546
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 41363445
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
CID 41363521
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 41363097
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 41045381
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 41363084
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7580232
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947691
2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278473
N-[2-(diethylamino)ethyl]-2,3-dimethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947831
N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 18589767

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide (CID 41363588) is 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide is CSc1ccccc1C(=O)N(CCc1cccs1)c1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is SFHBNFRCLIYAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S4/c1-28-19-8-4-3-7-17(19)21(25)24(12-11-15-6-5-13-29-15)22-23-18-10-9-16(31(2,26)27)14-20(18)30-22/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide?
2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 488.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 41363588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).