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

C20H16ClNO5S2 — CID 1295877

IUPAC[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Cl)cc(C=C3SC(=S)N(C)C3=O)cc2OC)c1
InChIInChI=1S/C20H16ClNO5S2/c1-22-18(23)16(29-20(22)28)9-11-7-14(21)17(15(8-11)26-3)27-19(24)12-5-4-6-13(10-12)25-2/h4-10H,1-3H3
InChIKeySDYMLWVXTRVPBW-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.41
Rot. Bonds5

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

[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate (PubChem CID 1295877) has the molecular formula C20H16ClNO5S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
PubChem CID1295877
Molecular FormulaC20H16ClNO5S2
Molecular Weight449.94 g/mol
Exact Mass449.02
IUPAC Name[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Cl)cc(C=C3SC(=S)N(C)C3=O)cc2OC)c1
InChIInChI=1S/C20H16ClNO5S2/c1-22-18(23)16(29-20(22)28)9-11-7-14(21)17(15(8-11)26-3)27-19(24)12-5-4-6-13(10-12)25-2/h4-10H,1-3H3
InChIKeySDYMLWVXTRVPBW-UHFFFAOYSA-N
XLogP4.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2181965
5-[[3-chloro-5-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4246886
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372850
(5E)-5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498445
[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 4273002
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 1296947
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 34257831
(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189734
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
[2-chloro-6-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 2934404
[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-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 2277140

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate (CID 1295877) is [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Cl)cc(C=C3SC(=S)N(C)C3=O)cc2OC)c1.
What is the InChIKey of [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
The InChIKey is SDYMLWVXTRVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S2/c1-22-18(23)16(29-20(22)28)9-11-7-14(21)17(15(8-11)26-3)27-19(24)12-5-4-6-13(10-12)25-2/h4-10H,1-3H3.
What are the key properties of [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate?
[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate has a molecular weight of 449.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 1295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).