N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide

C18H16ClFN2OS2 — CID 40951779

IUPACN-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1cc(Cl)cc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12
InChIInChI=1S/C18H16ClFN2OS2/c1-11-9-12(19)10-15-17(11)22(2)18(25-15)21-16(23)7-8-24-14-5-3-13(20)4-6-14/h3-6,9-10H,7-8H2,1-2H3/b21-18-
InChIKeyGWHFQHKXWPAVMC-UZYVYHOESA-N
MW394.92 g/mol
LogP4.95
Rot. Bonds4

About N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide

N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 40951779) has the molecular formula C18H16ClFN2OS2 and a molecular weight of 394.92 g/mol. Its IUPAC name is N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID40951779
Molecular FormulaC18H16ClFN2OS2
Molecular Weight394.92 g/mol
Exact Mass394.04
IUPAC NameN-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1cc(Cl)cc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12
InChIInChI=1S/C18H16ClFN2OS2/c1-11-9-12(19)10-15-17(11)22(2)18(25-15)21-16(23)7-8-24-14-5-3-13(20)4-6-14/h3-6,9-10H,7-8H2,1-2H3/b21-18-
InChIKeyGWHFQHKXWPAVMC-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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Related Compounds

N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 121037988
3-(4-methylphenyl)sulfanyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951729
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408186
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 40885128
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
CID 25318213
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 3457769
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide (CID 40951779) is N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide is Cc1cc(Cl)cc2s/c(=N\C(=O)CCSc3ccc(F)cc3)n(C)c12.
What is the InChIKey of N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is GWHFQHKXWPAVMC-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16ClFN2OS2/c1-11-9-12(19)10-15-17(11)22(2)18(25-15)21-16(23)7-8-24-14-5-3-13(20)4-6-14/h3-6,9-10H,7-8H2,1-2H3/b21-18-.
What are the key properties of N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(6-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-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 40951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).