3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide

C10H11N3O4S — CID 136849669

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
SMILESNC(=O)C(O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H11N3O4S/c11-9(15)7(14)5-12-10-6-3-1-2-4-8(6)18(16,17)13-10/h1-4,7,14H,5H2,(H2,11,15)(H,12,13)
InChIKeyVCPNNHGDMONDQQ-UHFFFAOYSA-N
MW269.28 g/mol
LogP-1.43
Rot. Bonds3

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide (PubChem CID 136849669) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
PubChem CID136849669
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
SMILESNC(=O)C(O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H11N3O4S/c11-9(15)7(14)5-12-10-6-3-1-2-4-8(6)18(16,17)13-10/h1-4,7,14H,5H2,(H2,11,15)(H,12,13)
InChIKeyVCPNNHGDMONDQQ-UHFFFAOYSA-N
XLogP-1.43
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
CID 135404059
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide (CID 136849669) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide is NC(=O)C(O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide?
The InChIKey is VCPNNHGDMONDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c11-9(15)7(14)5-12-10-6-3-1-2-4-8(6)18(16,17)13-10/h1-4,7,14H,5H2,(H2,11,15)(H,12,13).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide has a molecular weight of 269.28 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide is sourced from PubChem (CID 136849669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).