N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide

C23H21FN2O2S2 — CID 30709894

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(C)c2nc(N(Cc3ccco3)C(=O)CCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H21FN2O2S2/c1-15-12-16(2)22-20(13-15)30-23(25-22)26(14-18-4-3-10-28-18)21(27)9-11-29-19-7-5-17(24)6-8-19/h3-8,10,12-13H,9,11,14H2,1-2H3
InChIKeyKLIOOAMWAYGJDH-UHFFFAOYSA-N
MW440.57 g/mol
LogP6.36
Rot. Bonds7

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 30709894) has the molecular formula C23H21FN2O2S2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
PubChem CID30709894
Molecular FormulaC23H21FN2O2S2
Molecular Weight440.57 g/mol
Exact Mass440.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(C)c2nc(N(Cc3ccco3)C(=O)CCSc3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H21FN2O2S2/c1-15-12-16(2)22-20(13-15)30-23(25-22)26(14-18-4-3-10-28-18)21(27)9-11-29-19-7-5-17(24)6-8-19/h3-8,10,12-13H,9,11,14H2,1-2H3
InChIKeyKLIOOAMWAYGJDH-UHFFFAOYSA-N
XLogP6.36
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 30709572
3-(4-chlorophenyl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)propanamide
CID 30708067
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319131
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 16549670
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 30709797
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 30710884
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,2-diphenylacetamide
CID 30709759
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848640
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949322
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 30709801
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7510870
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 30708932

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide (CID 30709894) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide is Cc1cc(C)c2nc(N(Cc3ccco3)C(=O)CCSc3ccc(F)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
The InChIKey is KLIOOAMWAYGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S2/c1-15-12-16(2)22-20(13-15)30-23(25-22)26(14-18-4-3-10-28-18)21(27)9-11-29-19-7-5-17(24)6-8-19/h3-8,10,12-13H,9,11,14H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 30709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).