3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C19H15N3O4S — CID 23771057

IUPAC3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCOc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)c(OC)c1
InChIInChI=1S/C19H15N3O4S/c1-24-12-7-8-14(16(10-12)25-2)20-19-22-21-17(27-19)13-9-11-5-3-4-6-15(11)26-18(13)23/h3-10H,1-2H3,(H,20,22)
InChIKeyOFHVZHPTWFUMNJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.07
Rot. Bonds5

About 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 23771057) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID23771057
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCOc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)c(OC)c1
InChIInChI=1S/C19H15N3O4S/c1-24-12-7-8-14(16(10-12)25-2)20-19-22-21-17(27-19)13-9-11-5-3-4-6-15(11)26-18(13)23/h3-10H,1-2H3,(H,20,22)
InChIKeyOFHVZHPTWFUMNJ-UHFFFAOYSA-N
XLogP4.07
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 23771057) is 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is COc1ccc(Nc2nnc(-c3cc4ccccc4oc3=O)s2)c(OC)c1.
What is the InChIKey of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is OFHVZHPTWFUMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-24-12-7-8-14(16(10-12)25-2)20-19-22-21-17(27-19)13-9-11-5-3-4-6-15(11)26-18(13)23/h3-10H,1-2H3,(H,20,22).
What are the key properties of 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 381.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 23771057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).