7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

C21H19N3O3S2 — CID 4858605

IUPAC7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3nnc(Nc4ccc(OC)cc4)s3)cc(=O)oc2c1
InChIInChI=1S/C21H19N3O3S2/c1-3-13-4-9-17-14(11-19(25)27-18(17)10-13)12-28-21-24-23-20(29-21)22-15-5-7-16(26-2)8-6-15/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyJEAMOTHSWFYVHT-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.25
Rot. Bonds7

About 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 4858605) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID4858605
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3nnc(Nc4ccc(OC)cc4)s3)cc(=O)oc2c1
InChIInChI=1S/C21H19N3O3S2/c1-3-13-4-9-17-14(11-19(25)27-18(17)10-13)12-28-21-24-23-20(29-21)22-15-5-7-16(26-2)8-6-15/h4-11H,3,12H2,1-2H3,(H,22,23)
InChIKeyJEAMOTHSWFYVHT-UHFFFAOYSA-N
XLogP5.25
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.25
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

1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 4858605) is 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is CCc1ccc2c(CSc3nnc(Nc4ccc(OC)cc4)s3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is JEAMOTHSWFYVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-3-13-4-9-17-14(11-19(25)27-18(17)10-13)12-28-21-24-23-20(29-21)22-15-5-7-16(26-2)8-6-15/h4-11H,3,12H2,1-2H3,(H,22,23).
What are the key properties of 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 425.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 4858605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).