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

C17H18N2OS3 — CID 58081977

IUPAC(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)\C=C2/Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C17H18N2OS3/c1-4-18-12-8-6-7-9-13(12)22-14(18)10-11(3)15-16(20)19(5-2)17(21)23-15/h6-10H,4-5H2,1-3H3/b14-10-,15-11+
InChIKeyAQZRYZODWJQZRM-YCRUPXPOSA-N
MW362.55 g/mol
LogP4.61
Rot. Bonds3

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

(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58081977) has the molecular formula C17H18N2OS3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58081977
Molecular FormulaC17H18N2OS3
Molecular Weight362.55 g/mol
Exact Mass362.06
IUPAC Name(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)\C=C2/Sc3ccccc3N2CC)SC1=S
InChIInChI=1S/C17H18N2OS3/c1-4-18-12-8-6-7-9-13(12)22-14(18)10-11(3)15-16(20)19(5-2)17(21)23-15/h6-10H,4-5H2,1-3H3/b14-10-,15-11+
InChIKeyAQZRYZODWJQZRM-YCRUPXPOSA-N
XLogP4.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.61
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'}

Analyze (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
(5Z)-3-ethyl-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21116482
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 88802907
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
N-benzyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-imine
CID 131666678
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-N-phenylethanethioamide
CID 703550
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3905455
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
(5Z)-3-butyl-5-[(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44726015

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58081977) is (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C(C)\C=C2/Sc3ccccc3N2CC)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AQZRYZODWJQZRM-YCRUPXPOSA-N. The full InChI is InChI=1S/C17H18N2OS3/c1-4-18-12-8-6-7-9-13(12)22-14(18)10-11(3)15-16(20)19(5-2)17(21)23-15/h6-10H,4-5H2,1-3H3/b14-10-,15-11+.
What are the key properties of (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 362.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58081977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).