N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide

C23H19ClN2O2S2 — CID 41320960

IUPACN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C23H19ClN2O2S2/c1-28-18-8-10-19(11-9-18)29-15-22(27)26(14-16-5-3-2-4-6-16)23-25-20-12-7-17(24)13-21(20)30-23/h2-13H,14-15H2,1H3
InChIKeyJULVVQUTFFIPBS-UHFFFAOYSA-N
MW455.00 g/mol
LogP6.28
Rot. Bonds7

About N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 41320960) has the molecular formula C23H19ClN2O2S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID41320960
Molecular FormulaC23H19ClN2O2S2
Molecular Weight455.00 g/mol
Exact Mass454.06
IUPAC NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C23H19ClN2O2S2/c1-28-18-8-10-19(11-9-18)29-15-22(27)26(14-16-5-3-2-4-6-16)23-25-20-12-7-17(24)13-21(20)30-23/h2-13H,14-15H2,1H3
InChIKeyJULVVQUTFFIPBS-UHFFFAOYSA-N
XLogP6.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319065
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41320891
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41110331
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
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-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41139546

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 41320960) is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is JULVVQUTFFIPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S2/c1-28-18-8-10-19(11-9-18)29-15-22(27)26(14-16-5-3-2-4-6-16)23-25-20-12-7-17(24)13-21(20)30-23/h2-13H,14-15H2,1H3.
What are the key properties of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 455.00 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 41320960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).