3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one

C20H13N3O2S — CID 139218805

IUPAC3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one
SMILESCc1ccc2cc(-c3nnc(-c4cc5ccccc5[nH]4)s3)c(=O)oc2c1
InChIInChI=1S/C20H13N3O2S/c1-11-6-7-13-9-14(20(24)25-17(13)8-11)18-22-23-19(26-18)16-10-12-4-2-3-5-15(12)21-16/h2-10,21H,1H3
InChIKeyWMNKPELTCXACOZ-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.77
Rot. Bonds2

About 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one

3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one (PubChem CID 139218805) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one.

Molecular Properties

Compound Name3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one
PubChem CID139218805
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one
SMILESCc1ccc2cc(-c3nnc(-c4cc5ccccc5[nH]4)s3)c(=O)oc2c1
InChIInChI=1S/C20H13N3O2S/c1-11-6-7-13-9-14(20(24)25-17(13)8-11)18-22-23-19(26-18)16-10-12-4-2-3-5-15(12)21-16/h2-10,21H,1H3
InChIKeyWMNKPELTCXACOZ-UHFFFAOYSA-N
XLogP4.77
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-2-yl)-5-methyl-1,3,4-thiadiazole
CID 3921207
7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 158909644
3-(2-hydroxyphenyl)-7-methylchromen-2-one
CID 164686833
7-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
CID 142841478
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
3-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135636418
7-methyl-3-(4-methyl-1,3-oxazol-2-yl)chromen-2-one
CID 162687769
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
7-methyl-3-(4-phenyl-1,3-oxazol-2-yl)chromen-2-one
CID 162687746
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
7-methyl-3-(4-sulfanylphenyl)chromen-2-one
CID 90146912
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one?
The IUPAC name of 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one (CID 139218805) is 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one.
What is the SMILES notation for 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one?
The canonical SMILES for 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one is Cc1ccc2cc(-c3nnc(-c4cc5ccccc5[nH]4)s3)c(=O)oc2c1.
What is the InChIKey of 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one?
The InChIKey is WMNKPELTCXACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S/c1-11-6-7-13-9-14(20(24)25-17(13)8-11)18-22-23-19(26-18)16-10-12-4-2-3-5-15(12)21-16/h2-10,21H,1H3.
What are the key properties of 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one?
3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one has a molecular weight of 359.41 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1H-indol-2-yl)-1,3,4-thiadiazol-2-yl]-7-methylchromen-2-one is sourced from PubChem (CID 139218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).