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

C20H17N3O5S — CID 3623409

IUPAC3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nnc(Nc4ccc(OC)c(OC)c4)s3)c(=O)oc2c1
InChIInChI=1S/C20H17N3O5S/c1-25-13-6-4-11-8-14(19(24)28-16(11)10-13)18-22-23-20(29-18)21-12-5-7-15(26-2)17(9-12)27-3/h4-10H,1-3H3,(H,21,23)
InChIKeyGYZWJLPNWCCUAC-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.08
Rot. Bonds6

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

3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one (PubChem CID 3623409) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
PubChem CID3623409
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3nnc(Nc4ccc(OC)c(OC)c4)s3)c(=O)oc2c1
InChIInChI=1S/C20H17N3O5S/c1-25-13-6-4-11-8-14(19(24)28-16(11)10-13)18-22-23-20(29-18)21-12-5-7-15(26-2)17(9-12)27-3/h4-10H,1-3H3,(H,21,23)
InChIKeyGYZWJLPNWCCUAC-UHFFFAOYSA-N
XLogP4.08
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3304581
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
CID 1346870
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3309785
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2911952
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 158909644
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The IUPAC name of 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one (CID 3623409) is 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one is COc1ccc2cc(-c3nnc(Nc4ccc(OC)c(OC)c4)s3)c(=O)oc2c1.
What is the InChIKey of 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
The InChIKey is GYZWJLPNWCCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-25-13-6-4-11-8-14(19(24)28-16(11)10-13)18-22-23-20(29-18)21-12-5-7-15(26-2)17(9-12)27-3/h4-10H,1-3H3,(H,21,23).
What are the key properties of 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one?
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one has a molecular weight of 411.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 3623409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).