N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide

C23H20N2O2S2 — CID 41320942

IUPACN-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N2O2S2/c1-27-18-11-13-19(14-12-18)28-16-22(26)25(15-17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)29-23/h2-14H,15-16H2,1H3
InChIKeyXUJPTWJWVISENJ-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.63
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 41320942) has the molecular formula C23H20N2O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID41320942
Molecular FormulaC23H20N2O2S2
Molecular Weight420.56 g/mol
Exact Mass420.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H20N2O2S2/c1-27-18-11-13-19(14-12-18)28-16-22(26)25(15-17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)29-23/h2-14H,15-16H2,1H3
InChIKeyXUJPTWJWVISENJ-UHFFFAOYSA-N
XLogP5.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318797
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-(1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 7597482
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41139546
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41318933

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide (CID 41320942) is N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is XUJPTWJWVISENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S2/c1-27-18-11-13-19(14-12-18)28-16-22(26)25(15-17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)29-23/h2-14H,15-16H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 420.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 41320942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).