(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one

C16H14ClNOS — CID 12884917

IUPAC(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C16H14ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h2-11,18H,1H3/b16-11-
InChIKeyDGDWWVMMWFYMKD-WJDWOHSUSA-N
MW303.81 g/mol
LogP4.84
Rot. Bonds5

About (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one

(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 12884917) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID12884917
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1
InChIInChI=1S/C16H14ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h2-11,18H,1H3/b16-11-
InChIKeyDGDWWVMMWFYMKD-WJDWOHSUSA-N
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71570220
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(Z)-4-methylsulfanyl-4-[[5-[[(Z)-1-methylsulfanyl-3-oxo-3-phenylprop-1-enyl]amino]naphthalen-1-yl]amino]but-3-en-2-one
CID 144688723
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
CID 68712042
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (CID 12884917) is (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is CS/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1.
What is the InChIKey of (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is DGDWWVMMWFYMKD-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H14ClNOS/c1-20-16(18-14-5-3-2-4-6-14)11-15(19)12-7-9-13(17)10-8-12/h2-11,18H,1H3/b16-11-.
What are the key properties of (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 303.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 12884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).