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

C18H14N2OS3 — CID 3689733

IUPAC3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2c2ccccc2)SC1=S
InChIInChI=1S/C18H14N2OS3/c1-2-19-16(21)15(24-18(19)22)17-20(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11H,2H2,1H3
InChIKeyYLFTULBHSGJARE-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.98
Rot. Bonds2

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

3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3689733) has the molecular formula C18H14N2OS3 and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3689733
Molecular FormulaC18H14N2OS3
Molecular Weight370.52 g/mol
Exact Mass370.03
IUPAC Name3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2c2ccccc2)SC1=S
InChIInChI=1S/C18H14N2OS3/c1-2-19-16(21)15(24-18(19)22)17-20(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11H,2H2,1H3
InChIKeyYLFTULBHSGJARE-UHFFFAOYSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.98
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)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
S-[3-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propyl] ethanethioate
CID 91738691
N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 18987042
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
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
(5E)-3-ethyl-5-[3-ethyl-5-(sulfanylmethyl)-1,3-benzothiazol-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23600128
5-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 11079439
3-[2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3336304
(5E)-3-ethyl-5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10570403
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3035161

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3689733) is 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2c2ccccc2)SC1=S.
What is the InChIKey of 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YLFTULBHSGJARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS3/c1-2-19-16(21)15(24-18(19)22)17-20(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11H,2H2,1H3.
What are the key properties of 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.52 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3689733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).