[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate

C22H18ClNO4S2 — CID 44615120

IUPAC[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO4S2/c23-16-7-5-15(6-8-16)21(26)28-17-9-3-14(4-10-17)12-19-20(25)24(22(29)30-19)13-18-2-1-11-27-18/h3-10,12,18H,1-2,11,13H2/b19-12-
InChIKeyKSCSVSNGVQMGLE-UNOMPAQXSA-N
MW459.98 g/mol
LogP4.94
Rot. Bonds5

About [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 44615120) has the molecular formula C22H18ClNO4S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID44615120
Molecular FormulaC22H18ClNO4S2
Molecular Weight459.98 g/mol
Exact Mass459.04
IUPAC Name[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO4S2/c23-16-7-5-15(6-8-16)21(26)28-17-9-3-14(4-10-17)12-19-20(25)24(22(29)30-19)13-18-2-1-11-27-18/h3-10,12,18H,1-2,11,13H2/b19-12-
InChIKeyKSCSVSNGVQMGLE-UNOMPAQXSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.94
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate
CID 17201855
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
(5E)-5-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430
5-[[4-(diethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3734836
5-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116533
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
(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-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126094268

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 44615120) is [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is KSCSVSNGVQMGLE-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H18ClNO4S2/c23-16-7-5-15(6-8-16)21(26)28-17-9-3-14(4-10-17)12-19-20(25)24(22(29)30-19)13-18-2-1-11-27-18/h3-10,12,18H,1-2,11,13H2/b19-12-.
What are the key properties of [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 459.98 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 44615120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).