(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19NO3S2 — CID 126049578

IUPAC(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C18H19NO3S2/c1-5-8-22-14-7-6-13(9-15(14)21-4)10-16-17(20)19(11-12(2)3)18(23)24-16/h1,6-7,9-10,12H,8,11H2,2-4H3/b16-10-
InChIKeyZSXRBDMNLGIGOL-YBEGLDIGSA-N
MW361.49 g/mol
LogP3.56
Rot. Bonds6

About (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126049578) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126049578
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC
InChIInChI=1S/C18H19NO3S2/c1-5-8-22-14-7-6-13(9-15(14)21-4)10-16-17(20)19(11-12(2)3)18(23)24-16/h1,6-7,9-10,12H,8,11H2,2-4H3/b16-10-
InChIKeyZSXRBDMNLGIGOL-YBEGLDIGSA-N
XLogP3.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 20850096
2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6027693
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2831652
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005
4-[5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652979
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2932137
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126133888
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126049578) is (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZSXRBDMNLGIGOL-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-5-8-22-14-7-6-13(9-15(14)21-4)10-16-17(20)19(11-12(2)3)18(23)24-16/h1,6-7,9-10,12H,8,11H2,2-4H3/b16-10-.
What are the key properties of (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126049578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).