methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate

C18H16N2O3S2 — CID 3584077

IUPACmethyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2cccs2)S/C1=N\c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H16N2O3S2/c1-3-20-16(21)15(11-14-8-5-9-24-14)25-18(20)19-13-7-4-6-12(10-13)17(22)23-2/h4-11H,3H2,1-2H3/b15-11?,19-18-
InChIKeySEQADNCJDOIBGJ-KPLWSJOKSA-N
MW372.47 g/mol
LogP4.16
Rot. Bonds4

About methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3584077) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID3584077
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Namemethyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C(=Cc2cccs2)S/C1=N\c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H16N2O3S2/c1-3-20-16(21)15(11-14-8-5-9-24-14)25-18(20)19-13-7-4-6-12(10-13)17(22)23-2/h4-11H,3H2,1-2H3/b15-11?,19-18-
InChIKeySEQADNCJDOIBGJ-KPLWSJOKSA-N
XLogP4.16
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4000091
methyl 3-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4689659
propyl 3-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485476
ethyl 3-[[3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5109531
methyl 3-[[3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3472701
propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 9485481
ethyl 3-[[3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4006204
propan-2-yl 2-[5-[[3-ethyl-2-(3-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5131567
methyl 3-[[5-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3529985
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 1233341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3584077) is methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2cccs2)S/C1=N\c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is SEQADNCJDOIBGJ-KPLWSJOKSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-3-20-16(21)15(11-14-8-5-9-24-14)25-18(20)19-13-7-4-6-12(10-13)17(22)23-2/h4-11H,3H2,1-2H3/b15-11?,19-18-.
What are the key properties of methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate?
methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 372.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3584077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).