(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one

C14H15NO4S2 — CID 750655

IUPAC(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCOc1cc(/C=C2\N=C(SC)SC2=O)cc(OC)c1OC
InChIInChI=1S/C14H15NO4S2/c1-17-10-6-8(7-11(18-2)12(10)19-3)5-9-13(16)21-14(15-9)20-4/h5-7H,1-4H3/b9-5-
InChIKeyKZPIUGHCUAYLJJ-UITAMQMPSA-N
MW325.41 g/mol
LogP3.05
Rot. Bonds4

About (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one

(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 750655) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID750655
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCOc1cc(/C=C2\N=C(SC)SC2=O)cc(OC)c1OC
InChIInChI=1S/C14H15NO4S2/c1-17-10-6-8(7-11(18-2)12(10)19-3)5-9-13(16)21-14(15-9)20-4/h5-7H,1-4H3/b9-5-
InChIKeyKZPIUGHCUAYLJJ-UITAMQMPSA-N
XLogP3.05
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one (CID 750655) is (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one is COc1cc(/C=C2\N=C(SC)SC2=O)cc(OC)c1OC.
What is the InChIKey of (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is KZPIUGHCUAYLJJ-UITAMQMPSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-17-10-6-8(7-11(18-2)12(10)19-3)5-9-13(16)21-14(15-9)20-4/h5-7H,1-4H3/b9-5-.
What are the key properties of (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one?
(4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 325.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 750655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).