2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol

C14H20N2O3S — CID 136713679

IUPAC2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H20N2O3S/c1-3-14(4-2,10-17)9-15-13-11-7-5-6-8-12(11)20(18,19)16-13/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyKAKXPQSTVDYEAC-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.52
Rot. Bonds5

About 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol

2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol (PubChem CID 136713679) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
PubChem CID136713679
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H20N2O3S/c1-3-14(4-2,10-17)9-15-13-11-7-5-6-8-12(11)20(18,19)16-13/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyKAKXPQSTVDYEAC-UHFFFAOYSA-N
XLogP1.52
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 137263071
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
N-[2-(3-chloro-2-fluorophenyl)-2-methylpropyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137266318
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
CID 135399643
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
N-[3-(aminomethyl)pentan-3-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137095616

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol (CID 136713679) is 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol?
The InChIKey is KAKXPQSTVDYEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-14(4-2,10-17)9-15-13-11-7-5-6-8-12(11)20(18,19)16-13/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol?
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol has a molecular weight of 296.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 136713679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).