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

C16H11NO3S3 — CID 2181429

IUPAC[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCN1C(=O)/C(=C/c2cccc(OC(=O)c3cccs3)c2)SC1=S
InChIInChI=1S/C16H11NO3S3/c1-17-14(18)13(23-16(17)21)9-10-4-2-5-11(8-10)20-15(19)12-6-3-7-22-12/h2-9H,1H3/b13-9-
InChIKeyIYEVAMSJAYLFMZ-LCYFTJDESA-N
MW361.47 g/mol
LogP3.80
Rot. Bonds3

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

[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2181429) has the molecular formula C16H11NO3S3 and a molecular weight of 361.47 g/mol. Its IUPAC name is [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID2181429
Molecular FormulaC16H11NO3S3
Molecular Weight361.47 g/mol
Exact Mass360.99
IUPAC Name[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCN1C(=O)/C(=C/c2cccc(OC(=O)c3cccs3)c2)SC1=S
InChIInChI=1S/C16H11NO3S3/c1-17-14(18)13(23-16(17)21)9-10-4-2-5-11(8-10)20-15(19)12-6-3-7-22-12/h2-9H,1H3/b13-9-
InChIKeyIYEVAMSJAYLFMZ-LCYFTJDESA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.80
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

[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1295273
[3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1298075
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 1296947
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
[2-chloro-6-ethoxy-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 4273002
[4-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6386813
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
[2-chloro-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1295820
N-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126335278
3-methyl-5-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890756
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
CID 1329109

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 2181429) is [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is CN1C(=O)/C(=C/c2cccc(OC(=O)c3cccs3)c2)SC1=S.
What is the InChIKey of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is IYEVAMSJAYLFMZ-LCYFTJDESA-N. The full InChI is InChI=1S/C16H11NO3S3/c1-17-14(18)13(23-16(17)21)9-10-4-2-5-11(8-10)20-15(19)12-6-3-7-22-12/h2-9H,1H3/b13-9-.
What are the key properties of [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2181429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).