6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

C22H21N3O4S — CID 10002406

IUPAC6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCc1cc2c(C)cc(=O)oc2cc1OCc1nnc(Nc2ccc(OC)cc2)s1
InChIInChI=1S/C22H21N3O4S/c1-4-14-10-17-13(2)9-21(26)29-19(17)11-18(14)28-12-20-24-25-22(30-20)23-15-5-7-16(27-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyPEFRSSPWCRRRFZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.85
Rot. Bonds7

About 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one

6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 10002406) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID10002406
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCCc1cc2c(C)cc(=O)oc2cc1OCc1nnc(Nc2ccc(OC)cc2)s1
InChIInChI=1S/C22H21N3O4S/c1-4-14-10-17-13(2)9-21(26)29-19(17)11-18(14)28-12-20-24-25-22(30-20)23-15-5-7-16(27-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyPEFRSSPWCRRRFZ-UHFFFAOYSA-N
XLogP4.85
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-anilino-1,3,4-thiadiazol-2-yl)methoxy]-4,7-dimethylchromen-2-one
CID 4164462
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2,5-dimethoxybenzenesulfonate
CID 8823391
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
CID 58260849
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
5-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 123907368
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
CID 8823386

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one (CID 10002406) is 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is CCc1cc2c(C)cc(=O)oc2cc1OCc1nnc(Nc2ccc(OC)cc2)s1.
What is the InChIKey of 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is PEFRSSPWCRRRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-14-10-17-13(2)9-21(26)29-19(17)11-18(14)28-12-20-24-25-22(30-20)23-15-5-7-16(27-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,23,25).
What are the key properties of 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one?
6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 423.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 10002406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).