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

C13H11N3O3S2 — CID 8633172

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1
InChIInChI=1S/C13H11N3O3S2/c1-18-8-2-3-9-7(4-11(17)19-10(9)5-8)6-20-13-16-15-12(14)21-13/h2-5H,6H2,1H3,(H2,14,15)
InChIKeyMUAZGIPCWWKZKK-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.53
Rot. Bonds4

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 8633172) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID8633172
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1
InChIInChI=1S/C13H11N3O3S2/c1-18-8-2-3-9-7(4-11(17)19-10(9)5-8)6-20-13-16-15-12(14)21-13/h2-5H,6H2,1H3,(H2,14,15)
InChIKeyMUAZGIPCWWKZKK-UHFFFAOYSA-N
XLogP2.53
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8875438
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27736334
4-cyclopropyl-3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18202064

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (CID 8633172) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is MUAZGIPCWWKZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-18-8-2-3-9-7(4-11(17)19-10(9)5-8)6-20-13-16-15-12(14)21-13/h2-5H,6H2,1H3,(H2,14,15).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 321.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 8633172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).