2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide

C18H18ClN3OS2 — CID 55763157

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3OS2/c1-22(2)18-12(19)6-5-8-14(18)20-16(23)10-24-11-17-21-13-7-3-4-9-15(13)25-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyREZUNQCCBYAAGK-UHFFFAOYSA-N
MW391.95 g/mol
LogP4.89
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide (PubChem CID 55763157) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
PubChem CID55763157
Molecular FormulaC18H18ClN3OS2
Molecular Weight391.95 g/mol
Exact Mass391.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1c(Cl)cccc1NC(=O)CSCc1nc2ccccc2s1
InChIInChI=1S/C18H18ClN3OS2/c1-22(2)18-12(19)6-5-8-14(18)20-16(23)10-24-11-17-21-13-7-3-4-9-15(13)25-17/h3-9H,10-11H2,1-2H3,(H,20,23)
InChIKeyREZUNQCCBYAAGK-UHFFFAOYSA-N
XLogP4.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 24603904
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-chloro-N-propylbenzamide
CID 55896242
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide
CID 55762245
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
N-[3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708084
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 8843695
4-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55890681
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 37011536
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(1-methoxypropan-2-yl)acetamide
CID 51144184
2-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9439212

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide (CID 55763157) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide is CN(C)c1c(Cl)cccc1NC(=O)CSCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide?
The InChIKey is REZUNQCCBYAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c1-22(2)18-12(19)6-5-8-14(18)20-16(23)10-24-11-17-21-13-7-3-4-9-15(13)25-17/h3-9H,10-11H2,1-2H3,(H,20,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide has a molecular weight of 391.95 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 55763157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).