N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide

C18H16ClFN2OS2 — CID 40951778

IUPACN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12
InChIInChI=1S/C18H16ClFN2OS2/c1-11-14(19)7-8-15-17(11)22(2)18(25-15)21-16(23)9-10-24-13-5-3-12(20)4-6-13/h3-8H,9-10H2,1-2H3/b21-18-
InChIKeyIUHLFLJOOBVUFW-UZYVYHOESA-N
MW394.92 g/mol
LogP4.95
Rot. Bonds4

About N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 40951778) has the molecular formula C18H16ClFN2OS2 and a molecular weight of 394.92 g/mol. Its IUPAC name is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID40951778
Molecular FormulaC18H16ClFN2OS2
Molecular Weight394.92 g/mol
Exact Mass394.04
IUPAC NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12
InChIInChI=1S/C18H16ClFN2OS2/c1-11-14(19)7-8-15-17(11)22(2)18(25-15)21-16(23)9-10-24-13-5-3-12(20)4-6-13/h3-8H,9-10H2,1-2H3/b21-18-
InChIKeyIUHLFLJOOBVUFW-UZYVYHOESA-N
XLogP4.95
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide (CID 40951778) is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide is Cc1c(Cl)ccc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12.
What is the InChIKey of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is IUHLFLJOOBVUFW-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16ClFN2OS2/c1-11-14(19)7-8-15-17(11)22(2)18(25-15)21-16(23)9-10-24-13-5-3-12(20)4-6-13/h3-8H,9-10H2,1-2H3/b21-18-.
What are the key properties of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 394.92 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 40951778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).