3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one

C19H15N3O3S — CID 3304581

IUPAC3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nnc(NCc4ccccc4)s3)c(=O)oc2c1
InChIInChI=1S/C19H15N3O3S/c1-24-14-8-7-13-9-15(18(23)25-16(13)10-14)17-21-22-19(26-17)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)
InChIKeySOUDXYOTEJHRNQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.93
Rot. Bonds5

About 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one

3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one (PubChem CID 3304581) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
PubChem CID3304581
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nnc(NCc4ccccc4)s3)c(=O)oc2c1
InChIInChI=1S/C19H15N3O3S/c1-24-14-8-7-13-9-15(18(23)25-16(13)10-14)17-21-22-19(26-17)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22)
InChIKeySOUDXYOTEJHRNQ-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 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The IUPAC name of 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one (CID 3304581) is 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one is COc1ccc2cc(-c3nnc(NCc4ccccc4)s3)c(=O)oc2c1.
What is the InChIKey of 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The InChIKey is SOUDXYOTEJHRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-24-14-8-7-13-9-15(18(23)25-16(13)10-14)17-21-22-19(26-17)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-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 3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 3304581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).