methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate

C19H13N3O5S3 — CID 135574795

IUPACmethyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)/N=C1\NC(=O)/C(=C\c2ccc3ncccc3c2)S1
InChIInChI=1S/C19H13N3O5S3/c1-27-18(24)16-15(6-8-28-16)30(25,26)22-19-21-17(23)14(29-19)10-11-4-5-13-12(9-11)3-2-7-20-13/h2-10H,1H3,(H,21,22,23)/b14-10+
InChIKeyTUYZXHAGAPZHCX-GXDHUFHOSA-N
MW459.53 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate

methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate (PubChem CID 135574795) has the molecular formula C19H13N3O5S3 and a molecular weight of 459.53 g/mol. Its IUPAC name is methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate
PubChem CID135574795
Molecular FormulaC19H13N3O5S3
Molecular Weight459.53 g/mol
Exact Mass459.00
IUPAC Namemethyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)/N=C1\NC(=O)/C(=C\c2ccc3ncccc3c2)S1
InChIInChI=1S/C19H13N3O5S3/c1-27-18(24)16-15(6-8-28-16)30(25,26)22-19-21-17(23)14(29-19)10-11-4-5-13-12(9-11)3-2-7-20-13/h2-10H,1H3,(H,21,22,23)/b14-10+
InChIKeyTUYZXHAGAPZHCX-GXDHUFHOSA-N
XLogP3.03
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-2-chloro-N-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135430169
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873
2-[(3-methylthiophen-2-yl)methylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136660236
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135428902
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
(5Z)-2-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135424330
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
2-[(3,5-dichloro-4-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136649408
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate (CID 135574795) is methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)/N=C1\NC(=O)/C(=C\c2ccc3ncccc3c2)S1.
What is the InChIKey of methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate?
The InChIKey is TUYZXHAGAPZHCX-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13N3O5S3/c1-27-18(24)16-15(6-8-28-16)30(25,26)22-19-21-17(23)14(29-19)10-11-4-5-13-12(9-11)3-2-7-20-13/h2-10H,1H3,(H,21,22,23)/b14-10+.
What are the key properties of methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate?
methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 135574795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).