4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one

C13H10BrN3O3S — CID 102630516

IUPAC4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
SMILESNCc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)o1
InChIInChI=1S/C13H10BrN3O3S/c14-8-1-2-9-7(3-12(18)19-10(9)4-8)6-21-13-17-16-11(5-15)20-13/h1-4H,5-6,15H2
InChIKeyDYPMKYCTSUFGRI-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.69
Rot. Bonds4

About 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one

4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one (PubChem CID 102630516) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
PubChem CID102630516
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC Name4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
SMILESNCc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)o1
InChIInChI=1S/C13H10BrN3O3S/c14-8-1-2-9-7(3-12(18)19-10(9)4-8)6-21-13-17-16-11(5-15)20-13/h1-4H,5-6,15H2
InChIKeyDYPMKYCTSUFGRI-UHFFFAOYSA-N
XLogP2.69
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
CID 66219537
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 46793844
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one?
The IUPAC name of 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one (CID 102630516) is 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one is NCc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)o1.
What is the InChIKey of 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one?
The InChIKey is DYPMKYCTSUFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c14-8-1-2-9-7(3-12(18)19-10(9)4-8)6-21-13-17-16-11(5-15)20-13/h1-4H,5-6,15H2.
What are the key properties of 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one?
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one has a molecular weight of 368.21 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one is sourced from PubChem (CID 102630516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).