4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C21H19N3O3S2 — CID 4814014

IUPAC4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3c(C)c(C)ccc23)s1
InChIInChI=1S/C21H19N3O3S2/c1-12-8-9-15-14(10-18(25)27-19(15)13(12)2)11-28-21-24-23-20(29-21)22-16-6-4-5-7-17(16)26-3/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyWWDJQGZGXJUDEW-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.31
Rot. Bonds6

About 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 4814014) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID4814014
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCOc1ccccc1Nc1nnc(SCc2cc(=O)oc3c(C)c(C)ccc23)s1
InChIInChI=1S/C21H19N3O3S2/c1-12-8-9-15-14(10-18(25)27-19(15)13(12)2)11-28-21-24-23-20(29-21)22-16-6-4-5-7-17(16)26-3/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyWWDJQGZGXJUDEW-UHFFFAOYSA-N
XLogP5.31
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.31
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

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4284450
N-(2-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18099622
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2464510
methyl 5-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 2611574
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2475918
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24520942
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 4814014) is 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is COc1ccccc1Nc1nnc(SCc2cc(=O)oc3c(C)c(C)ccc23)s1.
What is the InChIKey of 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is WWDJQGZGXJUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-12-8-9-15-14(10-18(25)27-19(15)13(12)2)11-28-21-24-23-20(29-21)22-16-6-4-5-7-17(16)26-3/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 425.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 4814014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).