(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one

C19H16ClNOS2 — CID 2191147

IUPAC(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCc1ccc(C)c(/C=C2/N=C(SCc3ccc(Cl)cc3)SC2=O)c1
InChIInChI=1S/C19H16ClNOS2/c1-12-3-4-13(2)15(9-12)10-17-18(22)24-19(21-17)23-11-14-5-7-16(20)8-6-14/h3-10H,11H2,1-2H3/b17-10+
InChIKeyRXPZHXABKXVYHA-LICLKQGHSA-N
MW373.93 g/mol
LogP5.86
Rot. Bonds3

About (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one

(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2191147) has the molecular formula C19H16ClNOS2 and a molecular weight of 373.93 g/mol. Its IUPAC name is (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2191147
Molecular FormulaC19H16ClNOS2
Molecular Weight373.93 g/mol
Exact Mass373.04
IUPAC Name(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one
SMILESCc1ccc(C)c(/C=C2/N=C(SCc3ccc(Cl)cc3)SC2=O)c1
InChIInChI=1S/C19H16ClNOS2/c1-12-3-4-13(2)15(9-12)10-17-18(22)24-19(21-17)23-11-14-5-7-16(20)8-6-14/h3-10H,11H2,1-2H3/b17-10+
InChIKeyRXPZHXABKXVYHA-LICLKQGHSA-N
XLogP5.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.93
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(2,5-dimethylphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2230720
(4Z)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2190998
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499
4-[(5-bromothiophen-2-yl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940755
(4E)-2-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895542
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-5-one
CID 2191832
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 18532298
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2191287
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
1-(4-chlorophenyl)-3-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 68543687
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one (CID 2191147) is (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one is Cc1ccc(C)c(/C=C2/N=C(SCc3ccc(Cl)cc3)SC2=O)c1.
What is the InChIKey of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is RXPZHXABKXVYHA-LICLKQGHSA-N. The full InChI is InChI=1S/C19H16ClNOS2/c1-12-3-4-13(2)15(9-12)10-17-18(22)24-19(21-17)23-11-14-5-7-16(20)8-6-14/h3-10H,11H2,1-2H3/b17-10+.
What are the key properties of (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one?
(4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 373.93 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,5-dimethylphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2191147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).