(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one

C25H28O6S — CID 118672450

IUPAC(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
SMILESCOc1ccc(/C=C2\CSC/C(=C\c3ccc(C)c(CO)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C25H28O6S/c1-15-6-7-16(23(29-3)20(15)12-26)10-18-13-32-14-19(22(18)27)11-17-8-9-21(28-2)25(31-5)24(17)30-4/h6-11,26H,12-14H2,1-5H3/b18-10+,19-11+
InChIKeyXIRAORPCUFBTLN-XOBNHNQQSA-N
MW456.56 g/mol
LogP4.30
Rot. Bonds7

About (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one

(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one (PubChem CID 118672450) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
PubChem CID118672450
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Name(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
SMILESCOc1ccc(/C=C2\CSC/C(=C\c3ccc(C)c(CO)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C25H28O6S/c1-15-6-7-16(23(29-3)20(15)12-26)10-18-13-32-14-19(22(18)27)11-17-8-9-21(28-2)25(31-5)24(17)30-4/h6-11,26H,12-14H2,1-5H3/b18-10+,19-11+
InChIKeyXIRAORPCUFBTLN-XOBNHNQQSA-N
XLogP4.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methanol
CID 91618259
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(3Z)-3-[(2,3,4-trimethoxyphenyl)methylidene]oxan-4-one
CID 66749980
(3E,5E)-1-[(4-bromo-2-fluorophenyl)methyl]-3,5-bis[(2,3,4-trimethoxyphenyl)methylidene]piperidin-4-one
CID 72712439
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one
CID 127030363
3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 1067759
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(2-methoxy-3-methylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 157263030
(5Z)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1354136
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one (CID 118672450) is (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one is COc1ccc(/C=C2\CSC/C(=C\c3ccc(C)c(CO)c3OC)C2=O)c(OC)c1OC.
What is the InChIKey of (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one?
The InChIKey is XIRAORPCUFBTLN-XOBNHNQQSA-N. The full InChI is InChI=1S/C25H28O6S/c1-15-6-7-16(23(29-3)20(15)12-26)10-18-13-32-14-19(22(18)27)11-17-8-9-21(28-2)25(31-5)24(17)30-4/h6-11,26H,12-14H2,1-5H3/b18-10+,19-11+.
What are the key properties of (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one?
(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one has a molecular weight of 456.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one is sourced from PubChem (CID 118672450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).