(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one

C19H16ClNO3S2 — CID 2191287

IUPAC(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCOc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OC
InChIInChI=1S/C19H16ClNO3S2/c1-23-16-10-13(8-14(20)17(16)24-2)9-15-18(22)26-19(21-15)25-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b15-9-
InChIKeyXGCHWYMJHSSVNR-DHDCSXOGSA-N
MW405.93 g/mol
LogP5.26
Rot. Bonds5

About (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one

(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 2191287) has the molecular formula C19H16ClNO3S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID2191287
Molecular FormulaC19H16ClNO3S2
Molecular Weight405.93 g/mol
Exact Mass405.03
IUPAC Name(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCOc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OC
InChIInChI=1S/C19H16ClNO3S2/c1-23-16-10-13(8-14(20)17(16)24-2)9-15-18(22)26-19(21-15)25-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b15-9-
InChIKeyXGCHWYMJHSSVNR-DHDCSXOGSA-N
XLogP5.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-5-one
CID 2940520
2-benzylsulfanyl-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2935080
(4E)-2-benzylsulfanyl-4-(thiophen-3-ylmethylidene)-1,3-thiazol-5-one
CID 2191251
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
2-benzylsulfanyl-4-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1,3-thiazol-5-one
CID 2940508
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234975
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
2-benzylsulfanyl-4-(furan-2-ylmethylidene)-1,3-thiazol-5-one
CID 891524
2-[(4-chlorophenyl)methylsulfanyl]-4-[(3-fluorophenyl)methylidene]-1,3-thiazol-5-one
CID 2940499

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 2191287) is (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one is COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OC.
What is the InChIKey of (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is XGCHWYMJHSSVNR-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16ClNO3S2/c1-23-16-10-13(8-14(20)17(16)24-2)9-15-18(22)26-19(21-15)25-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b15-9-.
What are the key properties of (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 405.93 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzylsulfanyl-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2191287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).