(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17NO3S2 — CID 118069522

IUPAC(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1cccc(/C=C2\SC(=S)N(c3ccc(CO)cc3)C2=O)c1O
InChIInChI=1S/C20H17NO3S2/c1-2-4-14-5-3-6-15(18(14)23)11-17-19(24)21(20(25)26-17)16-9-7-13(12-22)8-10-16/h2-3,5-11,22-23H,1,4,12H2/b17-11-
InChIKeyRLZUWERTJZCBBS-BOPFTXTBSA-N
MW383.49 g/mol
LogP4.02
Rot. Bonds5

About (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 118069522) has the molecular formula C20H17NO3S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID118069522
Molecular FormulaC20H17NO3S2
Molecular Weight383.49 g/mol
Exact Mass383.06
IUPAC Name(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCc1cccc(/C=C2\SC(=S)N(c3ccc(CO)cc3)C2=O)c1O
InChIInChI=1S/C20H17NO3S2/c1-2-4-14-5-3-6-15(18(14)23)11-17-19(24)21(20(25)26-17)16-9-7-13(12-22)8-10-16/h2-3,5-11,22-23H,1,4,12H2/b17-11-
InChIKeyRLZUWERTJZCBBS-BOPFTXTBSA-N
XLogP4.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-phenyl-5-[[2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524303
2-[4-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839138
5-[(2-chlorophenyl)methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514984
(5Z)-3-(4-ethylphenyl)-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528469
(5E)-3-(4-ethylphenyl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136651
(5E)-3-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350003
2-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172431
(5Z)-3-(4-anilinophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713706
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761901

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 118069522) is (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCc1cccc(/C=C2\SC(=S)N(c3ccc(CO)cc3)C2=O)c1O.
What is the InChIKey of (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RLZUWERTJZCBBS-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H17NO3S2/c1-2-4-14-5-3-6-15(18(14)23)11-17-19(24)21(20(25)26-17)16-9-7-13(12-22)8-10-16/h2-3,5-11,22-23H,1,4,12H2/b17-11-.
What are the key properties of (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-(hydroxymethyl)phenyl]-5-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 118069522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).