(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H16ClNO4S2 — CID 126088794

IUPAC(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1O
InChIInChI=1S/C16H16ClNO4S2/c1-21-12-6-9(5-11(17)14(12)19)7-13-15(20)18(16(23)24-13)8-10-3-2-4-22-10/h5-7,10,19H,2-4,8H2,1H3/b13-7-/t10-/m1/s1
InChIKeySIMURZNVBRSZDL-QVASGMJFSA-N
MW385.89 g/mol
LogP3.43
Rot. Bonds4

About (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126088794) has the molecular formula C16H16ClNO4S2 and a molecular weight of 385.89 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126088794
Molecular FormulaC16H16ClNO4S2
Molecular Weight385.89 g/mol
Exact Mass385.02
IUPAC Name(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1O
InChIInChI=1S/C16H16ClNO4S2/c1-21-12-6-9(5-11(17)14(12)19)7-13-15(20)18(16(23)24-13)8-10-3-2-4-22-10/h5-7,10,19H,2-4,8H2,1H3/b13-7-/t10-/m1/s1
InChIKeySIMURZNVBRSZDL-QVASGMJFSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
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'}

Analyze (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349514
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3941810
(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088993
(5Z)-5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088263
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126095875
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126082728
methyl 2-[2-methoxy-4-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097062
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087480
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087483
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126088794) is (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1O.
What is the InChIKey of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SIMURZNVBRSZDL-QVASGMJFSA-N. The full InChI is InChI=1S/C16H16ClNO4S2/c1-21-12-6-9(5-11(17)14(12)19)7-13-15(20)18(16(23)24-13)8-10-3-2-4-22-10/h5-7,10,19H,2-4,8H2,1H3/b13-7-/t10-/m1/s1.
What are the key properties of (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126088794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).