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

C12H10N2OS3 — CID 6300280

IUPAC(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21
InChIInChI=1S/C12H10N2OS3/c1-2-14-7-5-3-4-6-8(7)17-11(14)9-10(15)13-12(16)18-9/h3-6H,2H2,1H3,(H,13,15,16)/b11-9-
InChIKeyZEDUQFAKGGVMKV-LUAWRHEFSA-N
MW294.43 g/mol
LogP2.94
Rot. Bonds1

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

(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6300280) has the molecular formula C12H10N2OS3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6300280
Molecular FormulaC12H10N2OS3
Molecular Weight294.43 g/mol
Exact Mass294.00
IUPAC Name(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21
InChIInChI=1S/C12H10N2OS3/c1-2-14-7-5-3-4-6-8(7)17-11(14)9-10(15)13-12(16)18-9/h3-6H,2H2,1H3,(H,13,15,16)/b11-9-
InChIKeyZEDUQFAKGGVMKV-LUAWRHEFSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6300280) is (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C2/SC(=S)NC2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZEDUQFAKGGVMKV-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H10N2OS3/c1-2-14-7-5-3-4-6-8(7)17-11(14)9-10(15)13-12(16)18-9/h3-6H,2H2,1H3,(H,13,15,16)/b11-9-.
What are the key properties of (5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 294.43 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 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)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6300280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).