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

C13H12N2OS3 — CID 2259982

IUPAC(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21
InChIInChI=1S/C13H12N2OS3/c1-3-15-8-6-4-5-7-9(8)18-12(15)10-11(16)14(2)13(17)19-10/h4-7H,3H2,1-2H3/b12-10-
InChIKeyGBCXHZYPYAJUAM-BENRWUELSA-N
MW308.45 g/mol
LogP3.28
Rot. Bonds1

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

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2259982) has the molecular formula C13H12N2OS3 and a molecular weight of 308.45 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2259982
Molecular FormulaC13H12N2OS3
Molecular Weight308.45 g/mol
Exact Mass308.01
IUPAC Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21
InChIInChI=1S/C13H12N2OS3/c1-3-15-8-6-4-5-7-9(8)18-12(15)10-11(16)14(2)13(17)19-10/h4-7H,3H2,1-2H3/b12-10-
InChIKeyGBCXHZYPYAJUAM-BENRWUELSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 91738691
1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 73187613
(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 18987042
N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873
(5Z)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10337585

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2259982) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GBCXHZYPYAJUAM-BENRWUELSA-N. The full InChI is InChI=1S/C13H12N2OS3/c1-3-15-8-6-4-5-7-9(8)18-12(15)10-11(16)14(2)13(17)19-10/h4-7H,3H2,1-2H3/b12-10-.
What are the key properties of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 308.45 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2259982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).