(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12N2O2S3 — CID 5291102

IUPAC(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)NC2=O)Sc2ccc(OC)cc21
InChIInChI=1S/C13H12N2O2S3/c1-3-15-8-6-7(17-2)4-5-9(8)19-12(15)10-11(16)14-13(18)20-10/h4-6H,3H2,1-2H3,(H,14,16,18)/b12-10-
InChIKeyLASNWJIGBHBXNI-BENRWUELSA-N
MW324.45 g/mol
LogP2.94
Rot. Bonds2

About (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5291102) has the molecular formula C13H12N2O2S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5291102
Molecular FormulaC13H12N2O2S3
Molecular Weight324.45 g/mol
Exact Mass324.01
IUPAC Name(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)NC2=O)Sc2ccc(OC)cc21
InChIInChI=1S/C13H12N2O2S3/c1-3-15-8-6-7(17-2)4-5-9(8)19-12(15)10-11(16)14-13(18)20-10/h4-6H,3H2,1-2H3,(H,14,16,18)/b12-10-
InChIKeyLASNWJIGBHBXNI-BENRWUELSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5291102) is (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C2/SC(=S)NC2=O)Sc2ccc(OC)cc21.
What is the InChIKey of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LASNWJIGBHBXNI-BENRWUELSA-N. The full InChI is InChI=1S/C13H12N2O2S3/c1-3-15-8-6-7(17-2)4-5-9(8)19-12(15)10-11(16)14-13(18)20-10/h4-6H,3H2,1-2H3,(H,14,16,18)/b12-10-.
What are the key properties of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 324.45 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5291102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).