(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16N2O3S2 — CID 131972073

IUPAC(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)c1OC
InChIInChI=1S/C18H16N2O3S2/c1-20-17(21)15(25-18(20)24)9-11-7-8-13(19-10-11)12-5-4-6-14(22-2)16(12)23-3/h4-10H,1-3H3/b15-9-
InChIKeyPTRQUPFQXAQUBD-DHDCSXOGSA-N
MW372.47 g/mol
LogP3.60
Rot. Bonds4

About (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 131972073) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID131972073
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)c1OC
InChIInChI=1S/C18H16N2O3S2/c1-20-17(21)15(25-18(20)24)9-11-7-8-13(19-10-11)12-5-4-6-14(22-2)16(12)23-3/h4-10H,1-3H3/b15-9-
InChIKeyPTRQUPFQXAQUBD-DHDCSXOGSA-N
XLogP3.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 131972073) is (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)c1OC.
What is the InChIKey of (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PTRQUPFQXAQUBD-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-20-17(21)15(25-18(20)24)9-11-7-8-13(19-10-11)12-5-4-6-14(22-2)16(12)23-3/h4-10H,1-3H3/b15-9-.
What are the key properties of (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 131972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).