[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate

C18H14ClNO4S3 — CID 4273002

IUPAC[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=C2SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1cccs1
InChIInChI=1S/C18H14ClNO4S3/c1-3-23-12-8-10(9-14-16(21)20(2)18(25)27-14)7-11(19)15(12)24-17(22)13-5-4-6-26-13/h4-9H,3H2,1-2H3
InChIKeyYFGHOQZKBVHJQP-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.85
Rot. Bonds5

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

[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 4273002) has the molecular formula C18H14ClNO4S3 and a molecular weight of 439.97 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID4273002
Molecular FormulaC18H14ClNO4S3
Molecular Weight439.97 g/mol
Exact Mass438.98
IUPAC Name[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=C2SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1cccs1
InChIInChI=1S/C18H14ClNO4S3/c1-3-23-12-8-10(9-14-16(21)20(2)18(25)27-14)7-11(19)15(12)24-17(22)13-5-4-6-26-13/h4-9H,3H2,1-2H3
InChIKeyYFGHOQZKBVHJQP-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.85
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

methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356461
5-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5116221
[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2296946
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2181429
(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189734
[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 50871655
[2-chloro-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2181965
(5E)-5-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198692
[2-chloro-6-methoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295877
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346625
N-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126338983

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 4273002) is [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(C=C2SC(=S)N(C)C2=O)cc(Cl)c1OC(=O)c1cccs1.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is YFGHOQZKBVHJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S3/c1-3-23-12-8-10(9-14-16(21)20(2)18(25)27-14)7-11(19)15(12)24-17(22)13-5-4-6-26-13/h4-9H,3H2,1-2H3.
What are the key properties of [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 439.97 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 4273002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).