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

C18H16ClNO3S2 — CID 126095875

IUPAC(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Cl
InChIInChI=1S/C18H16ClNO3S2/c1-2-7-23-15-6-5-12(9-14(15)19)10-16-17(21)20(18(24)25-16)11-13-4-3-8-22-13/h1,5-6,9-10,13H,3-4,7-8,11H2/b16-10-/t13-/m1/s1
InChIKeyMSYFBCISMUKVGB-YDRQLGOLSA-N
MW393.92 g/mol
LogP3.73
Rot. Bonds5

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

(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126095875) has the molecular formula C18H16ClNO3S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126095875
Molecular FormulaC18H16ClNO3S2
Molecular Weight393.92 g/mol
Exact Mass393.03
IUPAC Name(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Cl
InChIInChI=1S/C18H16ClNO3S2/c1-2-7-23-15-6-5-12(9-14(15)19)10-16-17(21)20(18(24)25-16)11-13-4-3-8-22-13/h1,5-6,9-10,13H,3-4,7-8,11H2/b16-10-/t13-/m1/s1
InChIKeyMSYFBCISMUKVGB-YDRQLGOLSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.73
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'}

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

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Related Compounds

(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086383
(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-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126091668
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126088794
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126094268
(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086043
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124583828
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132000
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090574
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126094966
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126095875) is (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)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-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1Cl.
What is the InChIKey of (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MSYFBCISMUKVGB-YDRQLGOLSA-N. The full InChI is InChI=1S/C18H16ClNO3S2/c1-2-7-23-15-6-5-12(9-14(15)19)10-16-17(21)20(18(24)25-16)11-13-4-3-8-22-13/h1,5-6,9-10,13H,3-4,7-8,11H2/b16-10-/t13-/m1/s1.
What are the key properties of (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126095875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).