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

C15H14N2OS3 — CID 3094418

IUPAC(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
InChIKeyLEEYYBLQYWKAAT-OWBHPGMISA-N
MW334.49 g/mol
LogP3.83
Rot. Bonds3

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

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3094418) has the molecular formula C15H14N2OS3 and a molecular weight of 334.49 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3094418
Molecular FormulaC15H14N2OS3
Molecular Weight334.49 g/mol
Exact Mass334.03
IUPAC Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
InChIKeyLEEYYBLQYWKAAT-OWBHPGMISA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
3-Acetyl-2-benzothiazolone
CID 689052
5-(3-Ethyl-3H-benzothiazol-2-ylidene)-3-methyl-2-thioxo-oxazolidin-4-one
CID 1728734
3-Benzyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 2259985
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
Thiazolium, 4,5-dihydro-3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
CID 6449119
Pyrrolo(2,1-b)benzothiazol-1(2H)-one, 3,3a-dihydro-3a-methyl-
CID 203852
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
5-(3-(Carboxymethyl)-5-(2-(3-ethyl-2(3H)-benzothiazolylidene)-1-methylethylidene)-4-oxo-2-thiazolidinylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid
CID 72359364
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-, compd. with N,N-diethylethanamine (1:1)
CID 57357374

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3094418) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S.
What is the InChIKey of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LEEYYBLQYWKAAT-OWBHPGMISA-N. The full InChI is InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-.
What are the key properties of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.49 g/mol, XLogP of 3.83, 3 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-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).