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

C13H12N2O2S3 — CID 3141165

IUPAC(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(C)C1=O)S2
InChIInChI=1S/C13H12N2O2S3/c1-14-8-6-7(17-3)4-5-9(8)19-12(14)10-11(16)15(2)13(18)20-10/h4-6H,1-3H3/b12-10-
InChIKeyRINNMFFODKUWMO-BENRWUELSA-N
MW324.45 g/mol
LogP2.90
Rot. Bonds1

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

(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3141165) has the molecular formula C13H12N2O2S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3141165
Molecular FormulaC13H12N2O2S3
Molecular Weight324.45 g/mol
Exact Mass324.01
IUPAC Name(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(C)C1=O)S2
InChIInChI=1S/C13H12N2O2S3/c1-14-8-6-7(17-3)4-5-9(8)19-12(14)10-11(16)15(2)13(18)20-10/h4-6H,1-3H3/b12-10-
InChIKeyRINNMFFODKUWMO-BENRWUELSA-N
XLogP2.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
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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Related Compounds

3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3272414
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3703049
(5E)-2-(2-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 27806630
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
CID 3094704
(5Z)-3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-octadecylimino-1,3-thiazolidin-4-one
CID 3108397
(5Z)-3-(4-fluorophenyl)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6035901
3-(4-hydroxyphenyl)-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4595231
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6128769
3-ethyl-5-[(2Z)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 129440941
(5Z)-2-(4-chlorophenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 3094698
2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3656326

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3141165) is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/SC(=S)N(C)C1=O)S2.
What is the InChIKey of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RINNMFFODKUWMO-BENRWUELSA-N. The full InChI is InChI=1S/C13H12N2O2S3/c1-14-8-6-7(17-3)4-5-9(8)19-12(14)10-11(16)15(2)13(18)20-10/h4-6H,1-3H3/b12-10-.
What are the key properties of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 324.45 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).