[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate

C24H15ClFNO4S2 — CID 2934404

IUPAC[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OC(=O)c1ccccc1F
InChIInChI=1S/C24H15ClFNO4S2/c1-30-19-12-14(11-17(25)21(19)31-23(29)16-9-5-6-10-18(16)26)13-20-22(28)27(24(32)33-20)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyKKBMQZVGHGOPLT-UHFFFAOYSA-N
MW499.97 g/mol
LogP6.11
Rot. Bonds5

About [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate

[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 2934404) has the molecular formula C24H15ClFNO4S2 and a molecular weight of 499.97 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
PubChem CID2934404
Molecular FormulaC24H15ClFNO4S2
Molecular Weight499.97 g/mol
Exact Mass499.01
IUPAC Name[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OC(=O)c1ccccc1F
InChIInChI=1S/C24H15ClFNO4S2/c1-30-19-12-14(11-17(25)21(19)31-23(29)16-9-5-6-10-18(16)26)13-20-22(28)27(24(32)33-20)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyKKBMQZVGHGOPLT-UHFFFAOYSA-N
XLogP6.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 56.11
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

[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 2181914
[2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 3948746
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 18527898
[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-iodobenzoate
CID 2865730
(5Z)-3-(4-bromophenyl)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355448
[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 2181355
(5Z)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9030845
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126335538
[3-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2191167
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
2-[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126239968

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate (CID 2934404) is [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate is COc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)cc(Cl)c1OC(=O)c1ccccc1F.
What is the InChIKey of [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?
The InChIKey is KKBMQZVGHGOPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFNO4S2/c1-30-19-12-14(11-17(25)21(19)31-23(29)16-9-5-6-10-18(16)26)13-20-22(28)27(24(32)33-20)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?
[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 499.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2934404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).