[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

C19H17NO4S3 — CID 6386813

IUPAC[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)cc2)SC1=S
InChIInChI=1S/C19H17NO4S3/c1-23-10-3-9-20-17(21)16(27-19(20)25)12-13-5-7-14(8-6-13)24-18(22)15-4-2-11-26-15/h2,4-8,11-12H,3,9-10H2,1H3/b16-12+
InChIKeyFZNPUSLAZWAXSK-FOWTUZBSSA-N
MW419.55 g/mol
LogP4.20
Rot. Bonds7

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

[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6386813) has the molecular formula C19H17NO4S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6386813
Molecular FormulaC19H17NO4S3
Molecular Weight419.55 g/mol
Exact Mass419.03
IUPAC Name[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)cc2)SC1=S
InChIInChI=1S/C19H17NO4S3/c1-23-10-3-9-20-17(21)16(27-19(20)25)12-13-5-7-14(8-6-13)24-18(22)15-4-2-11-26-15/h2,4-8,11-12H,3,9-10H2,1H3/b16-12+
InChIKeyFZNPUSLAZWAXSK-FOWTUZBSSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

5-[(4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3114658
(5Z)-3-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2179891
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
methyl 4-[[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2911277
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6375692
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2181429
[3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1298075
[4-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 4650445
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2133150
[4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 6030373
3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909099

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6386813) is [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is COCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccs3)cc2)SC1=S.
What is the InChIKey of [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is FZNPUSLAZWAXSK-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H17NO4S3/c1-23-10-3-9-20-17(21)16(27-19(20)25)12-13-5-7-14(8-6-13)24-18(22)15-4-2-11-26-15/h2,4-8,11-12H,3,9-10H2,1H3/b16-12+.
What are the key properties of [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6386813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).