N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C13H13N3O3S — CID 136794518

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCCc1cnc(C/N=C2\NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C13H13N3O3S/c1-2-9-7-14-12(19-9)8-15-13-10-5-3-4-6-11(10)20(17,18)16-13/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyYFAWLTHQWNDPBL-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.48
Rot. Bonds3

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136794518) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136794518
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCCc1cnc(C/N=C2\NS(=O)(=O)c3ccccc32)o1
InChIInChI=1S/C13H13N3O3S/c1-2-9-7-14-12(19-9)8-15-13-10-5-3-4-6-11(10)20(17,18)16-13/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyYFAWLTHQWNDPBL-UHFFFAOYSA-N
XLogP1.48
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 136873351
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
1,1-dioxo-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-1,2-benzothiazol-3-imine
CID 137266143
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
N-[(3-fluoro-5-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137276020
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 137263071
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306
N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135583138
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136794518) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is CCc1cnc(C/N=C2\NS(=O)(=O)c3ccccc32)o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is YFAWLTHQWNDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-9-7-14-12(19-9)8-15-13-10-5-3-4-6-11(10)20(17,18)16-13/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 291.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136794518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).