3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

C20H15ClN2O2S2 — CID 8702930

IUPAC3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCSc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClN2O2S2/c1-26-16-8-3-9-17-18(16)22-20(27-17)23(12-15-7-4-10-25-15)19(24)13-5-2-6-14(21)11-13/h2-11H,12H2,1H3
InChIKeyCYQHVZWPBYVUJQ-UHFFFAOYSA-N
MW414.94 g/mol
LogP6.11
Rot. Bonds5

About 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide

3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 8702930) has the molecular formula C20H15ClN2O2S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID8702930
Molecular FormulaC20H15ClN2O2S2
Molecular Weight414.94 g/mol
Exact Mass414.03
IUPAC Name3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
SMILESCSc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H15ClN2O2S2/c1-26-16-8-3-9-17-18(16)22-20(27-17)23(12-15-7-4-10-25-15)19(24)13-5-2-6-14(21)11-13/h2-11H,12H2,1H3
InChIKeyCYQHVZWPBYVUJQ-UHFFFAOYSA-N
XLogP6.11
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938885
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30707584
N-benzyl-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109583
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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
N-(furan-2-ylmethyl)-4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8703042
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
CID 30708678
N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 16938917
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-propan-2-ylsulfonylbenzamide
CID 30714093
N-(furan-2-ylmethyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993545
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7511634

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide (CID 8702930) is 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is CSc1cccc2sc(N(Cc3ccco3)C(=O)c3cccc(Cl)c3)nc12.
What is the InChIKey of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CYQHVZWPBYVUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S2/c1-26-16-8-3-9-17-18(16)22-20(27-17)23(12-15-7-4-10-25-15)19(24)13-5-2-6-14(21)11-13/h2-11H,12H2,1H3.
What are the key properties of 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide?
3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 414.94 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(furan-2-ylmethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 8702930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).