6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

C21H19N3O2S2 — CID 7863181

IUPAC6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(Nc2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)s2)c1
InChIInChI=1S/C21H19N3O2S2/c1-12-5-4-6-16(7-12)22-20-23-24-21(28-20)27-11-15-10-19(25)26-18-9-14(3)13(2)8-17(15)18/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyKWZFIEQRPNDKGQ-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.61
Rot. Bonds5

About 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7863181) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID7863181
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(Nc2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)s2)c1
InChIInChI=1S/C21H19N3O2S2/c1-12-5-4-6-16(7-12)22-20-23-24-21(28-20)27-11-15-10-19(25)26-18-9-14(3)13(2)8-17(15)18/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyKWZFIEQRPNDKGQ-UHFFFAOYSA-N
XLogP5.61
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one with MolForge

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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
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
6,7-dimethyl-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7826422
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
4-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4814014
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2464510
4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 4827471
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
N-(3-methylphenyl)-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9118504

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 7863181) is 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is Cc1cccc(Nc2nnc(SCc3cc(=O)oc4cc(C)c(C)cc34)s2)c1.
What is the InChIKey of 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is KWZFIEQRPNDKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12-5-4-6-16(7-12)22-20-23-24-21(28-20)27-11-15-10-19(25)26-18-9-14(3)13(2)8-17(15)18/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 409.54 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7863181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).