(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate

C19H10N2O6S3-2 — CID 2037462

IUPAC(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIInChI=1S/C19H12N2O6S3/c22-15(23)8-11(18(25)26)21-17(24)14(30-19(21)28)7-9-5-6-12(27-9)16-20-10-3-1-2-4-13(10)29-16/h1-7,11H,8H2,(H,22,23)(H,25,26)/p-2/b14-7+/t11-/m1/s1
InChIKeyZUTDAWTWLZTAEP-LLUUXILJSA-L
MW458.50 g/mol
LogP1.02
Rot. Bonds6

About (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate

(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate (PubChem CID 2037462) has the molecular formula C19H10N2O6S3-2 and a molecular weight of 458.50 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
PubChem CID2037462
Molecular FormulaC19H10N2O6S3-2
Molecular Weight458.50 g/mol
Exact Mass457.97
IUPAC Name(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIInChI=1S/C19H12N2O6S3/c22-15(23)8-11(18(25)26)21-17(24)14(30-19(21)28)7-9-5-6-12(27-9)16-20-10-3-1-2-4-13(10)29-16/h1-7,11H,8H2,(H,22,23)(H,25,26)/p-2/b14-7+/t11-/m1/s1
InChIKeyZUTDAWTWLZTAEP-LLUUXILJSA-L
XLogP1.02
TPSA126.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate 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

(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2004281
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2019480
(2R)-2-[(5E)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 7710975
(2S)-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206510
(2S)-3-hydroxy-2-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 7656494
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7206497
4-[5-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6531356
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-imino-1,3-thiazolidin-2-one
CID 138376730
(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 7206485
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3731912
2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 6196625

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate?
The IUPAC name of (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate (CID 2037462) is (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate.
What is the SMILES notation for (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate?
The canonical SMILES for (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate is O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S.
What is the InChIKey of (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate?
The InChIKey is ZUTDAWTWLZTAEP-LLUUXILJSA-L. The full InChI is InChI=1S/C19H12N2O6S3/c22-15(23)8-11(18(25)26)21-17(24)14(30-19(21)28)7-9-5-6-12(27-9)16-20-10-3-1-2-4-13(10)29-16/h1-7,11H,8H2,(H,22,23)(H,25,26)/p-2/b14-7+/t11-/m1/s1.
What are the key properties of (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate?
(2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate has a molecular weight of 458.50 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioate is sourced from PubChem (CID 2037462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).