(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione

C26H23NO5S — CID 170995342

IUPAC(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione
SMILESCCOC=C1CCC2=C(C1=O)C(c1ccc(OC)cc1)/C(=C1/Nc3ccccc3S1)C(=O)O2
InChIInChI=1S/C26H23NO5S/c1-3-31-14-16-10-13-19-22(24(16)28)21(15-8-11-17(30-2)12-9-15)23(26(29)32-19)25-27-18-6-4-5-7-20(18)33-25/h4-9,11-12,14,21,27H,3,10,13H2,1-2H3/b16-14?,25-23+
InChIKeyZSFFRXCNRMZQMC-FAAFSAMASA-N
MW461.54 g/mol
LogP5.30
Rot. Bonds4

About (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione

(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione (PubChem CID 170995342) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione.

Molecular Properties

Compound Name(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione
PubChem CID170995342
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione
SMILESCCOC=C1CCC2=C(C1=O)C(c1ccc(OC)cc1)/C(=C1/Nc3ccccc3S1)C(=O)O2
InChIInChI=1S/C26H23NO5S/c1-3-31-14-16-10-13-19-22(24(16)28)21(15-8-11-17(30-2)12-9-15)23(26(29)32-19)25-27-18-6-4-5-7-20(18)33-25/h4-9,11-12,14,21,27H,3,10,13H2,1-2H3/b16-14?,25-23+
InChIKeyZSFFRXCNRMZQMC-FAAFSAMASA-N
XLogP5.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(ethoxymethylidene)-4H-1,4-benzothiazin-3-one
CID 20678291
(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
CID 136815858
2-(4-ethylphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-1,3-dione
CID 18884657
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
CID 19022662
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
CID 3812713
ethyl 1,2,3,9-tetrahydrocyclopenta[b][1,4]benzothiazine-1-carboxylate
CID 134986993
(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
CID 135777305
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione?
The IUPAC name of (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione (CID 170995342) is (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione.
What is the SMILES notation for (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione?
The canonical SMILES for (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione is CCOC=C1CCC2=C(C1=O)C(c1ccc(OC)cc1)/C(=C1/Nc3ccccc3S1)C(=O)O2.
What is the InChIKey of (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione?
The InChIKey is ZSFFRXCNRMZQMC-FAAFSAMASA-N. The full InChI is InChI=1S/C26H23NO5S/c1-3-31-14-16-10-13-19-22(24(16)28)21(15-8-11-17(30-2)12-9-15)23(26(29)32-19)25-27-18-6-4-5-7-20(18)33-25/h4-9,11-12,14,21,27H,3,10,13H2,1-2H3/b16-14?,25-23+.
What are the key properties of (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione?
(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione has a molecular weight of 461.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione is sourced from PubChem (CID 170995342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).