3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid

C19H18N2O3S3 — CID 71436868

IUPAC3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid
SMILESCCN1C(=O)C(=CC=C2Sc3cc(C=CC(=O)O)ccc3N2CC)SC1=S
InChIInChI=1S/C19H18N2O3S3/c1-3-20-13-7-5-12(6-10-17(22)23)11-15(13)26-16(20)9-8-14-18(24)21(4-2)19(25)27-14/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeySLEFWRIXKUHVST-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.32
Rot. Bonds5

About 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid

3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid (PubChem CID 71436868) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid
PubChem CID71436868
Molecular FormulaC19H18N2O3S3
Molecular Weight418.57 g/mol
Exact Mass418.05
IUPAC Name3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid
SMILESCCN1C(=O)C(=CC=C2Sc3cc(C=CC(=O)O)ccc3N2CC)SC1=S
InChIInChI=1S/C19H18N2O3S3/c1-3-20-13-7-5-12(6-10-17(22)23)11-15(13)26-16(20)9-8-14-18(24)21(4-2)19(25)27-14/h5-11H,3-4H2,1-2H3,(H,22,23)
InChIKeySLEFWRIXKUHVST-UHFFFAOYSA-N
XLogP4.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59600938
3-ethyl-5-[2-[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]propylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3905455
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
2-[(5E)-5-[(2Z)-2-(5-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88996540
5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3531149
2-[(5E)-5-[(2Z)-2-(6-acetyloxy-3-ethyl-5-methoxycarbonyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59600858
(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
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096446
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid (CID 71436868) is 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid is CCN1C(=O)C(=CC=C2Sc3cc(C=CC(=O)O)ccc3N2CC)SC1=S.
What is the InChIKey of 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
The InChIKey is SLEFWRIXKUHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c1-3-20-13-7-5-12(6-10-17(22)23)11-15(13)26-16(20)9-8-14-18(24)21(4-2)19(25)27-14/h5-11H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid?
3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid has a molecular weight of 418.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid is sourced from PubChem (CID 71436868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).