7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one

C19H15N3O3S — CID 155528849

IUPAC7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
SMILESCNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1
InChIInChI=1S/C19H15N3O3S/c1-20-19-22-21-17(26-19)11-24-13-7-8-14-15(12-5-3-2-4-6-12)10-18(23)25-16(14)9-13/h2-10H,11H2,1H3,(H,20,22)
InChIKeyYLHSYLMEVWUTAM-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.93
Rot. Bonds5

About 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one

7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one (PubChem CID 155528849) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
PubChem CID155528849
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one
SMILESCNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1
InChIInChI=1S/C19H15N3O3S/c1-20-19-22-21-17(26-19)11-24-13-7-8-14-15(12-5-3-2-4-6-12)10-18(23)25-16(14)9-13/h2-10H,11H2,1H3,(H,20,22)
InChIKeyYLHSYLMEVWUTAM-UHFFFAOYSA-N
XLogP3.93
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one (CID 155528849) is 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one is CNc1nnc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)s1.
What is the InChIKey of 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
The InChIKey is YLHSYLMEVWUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-20-19-22-21-17(26-19)11-24-13-7-8-14-15(12-5-3-2-4-6-12)10-18(23)25-16(14)9-13/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one?
7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one has a molecular weight of 365.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 155528849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).