N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C24H23ClN2O2S2 — CID 16839106

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C24H23ClN2O2S2/c1-15(2)30-19-8-6-17(7-9-19)13-22(28)27(14-18-5-4-12-29-18)24-26-23-16(3)20(25)10-11-21(23)31-24/h4-12,15H,13-14H2,1-3H3
InChIKeyAIPGTWVNYSIYRY-UHFFFAOYSA-N
MW471.05 g/mol
LogP7.13
Rot. Bonds7

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16839106) has the molecular formula C24H23ClN2O2S2 and a molecular weight of 471.05 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16839106
Molecular FormulaC24H23ClN2O2S2
Molecular Weight471.05 g/mol
Exact Mass470.09
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C24H23ClN2O2S2/c1-15(2)30-19-8-6-17(7-9-19)13-22(28)27(14-18-5-4-12-29-18)24-26-23-16(3)20(25)10-11-21(23)31-24/h4-12,15H,13-14H2,1-3H3
InChIKeyAIPGTWVNYSIYRY-UHFFFAOYSA-N
XLogP7.13
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839098
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 30712031
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
CID 30712434
2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939020
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 41363044
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712553
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41116032
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30712366
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 30712492
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939023
N-(furan-2-ylmethyl)-2-naphthalen-2-yl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16849781

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16839106) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is AIPGTWVNYSIYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S2/c1-15(2)30-19-8-6-17(7-9-19)13-22(28)27(14-18-5-4-12-29-18)24-26-23-16(3)20(25)10-11-21(23)31-24/h4-12,15H,13-14H2,1-3H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 471.05 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16839106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).