2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid

C16H14N2O3S3 — CID 173136901

IUPAC2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
SMILESCCN1C(=CC=C2SCN(C(=S)C(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)24-13(17)8-7-12-14(19)18(9-23-12)15(22)16(20)21/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyDRIPUHWLTQTXRB-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.29
Rot. Bonds2

About 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid

2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid (PubChem CID 173136901) has the molecular formula C16H14N2O3S3 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid.

Molecular Properties

Compound Name2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
PubChem CID173136901
Molecular FormulaC16H14N2O3S3
Molecular Weight378.50 g/mol
Exact Mass378.02
IUPAC Name2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
SMILESCCN1C(=CC=C2SCN(C(=S)C(=O)O)C2=O)Sc2ccccc21
InChIInChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)24-13(17)8-7-12-14(19)18(9-23-12)15(22)16(20)21/h3-8H,2,9H2,1H3,(H,20,21)
InChIKeyDRIPUHWLTQTXRB-UHFFFAOYSA-N
XLogP3.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
(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-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
2-[2,5-bis[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentylidene]indene-1,3-dione
CID 53423098
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
(2E,6Z)-2-(dimethylaminomethylidene)-6-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexan-1-one
CID 44669413
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211
(4-ethenylphenyl)methyl 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 165367325
2-[(5E)-5-[(5Z)-3-ethyl-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58650755

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid?
The IUPAC name of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid (CID 173136901) is 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid.
What is the SMILES notation for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid?
The canonical SMILES for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid is CCN1C(=CC=C2SCN(C(=S)C(=O)O)C2=O)Sc2ccccc21.
What is the InChIKey of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid?
The InChIKey is DRIPUHWLTQTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S3/c1-2-17-10-5-3-4-6-11(10)24-13(17)8-7-12-14(19)18(9-23-12)15(22)16(20)21/h3-8H,2,9H2,1H3,(H,20,21).
What are the key properties of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid?
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid has a molecular weight of 378.50 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid is sourced from PubChem (CID 173136901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).