N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride

C12H15ClF2N4O3S — CID 137081397

IUPACN-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
SMILESCl.NCC(F)(F)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14F2N4O3S.ClH/c13-12(14,6-15)7-17-10(19)5-16-11-8-3-1-2-4-9(8)22(20,21)18-11;/h1-4H,5-7,15H2,(H,16,18)(H,17,19);1H
InChIKeyGPBRUURUNRPCQS-UHFFFAOYSA-N
MW368.79 g/mol
LogP-0.14
Rot. Bonds5

About N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride

N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride (PubChem CID 137081397) has the molecular formula C12H15ClF2N4O3S and a molecular weight of 368.79 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
PubChem CID137081397
Molecular FormulaC12H15ClF2N4O3S
Molecular Weight368.79 g/mol
Exact Mass368.05
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
SMILESCl.NCC(F)(F)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H14F2N4O3S.ClH/c13-12(14,6-15)7-17-10(19)5-16-11-8-3-1-2-4-9(8)22(20,21)18-11;/h1-4H,5-7,15H2,(H,16,18)(H,17,19);1H
InChIKeyGPBRUURUNRPCQS-UHFFFAOYSA-N
XLogP-0.14
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 5-0.14
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

N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135618471
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 136873351
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135464086

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride (CID 137081397) is N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride is Cl.NCC(F)(F)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride?
The InChIKey is GPBRUURUNRPCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3S.ClH/c13-12(14,6-15)7-17-10(19)5-16-11-8-3-1-2-4-9(8)22(20,21)18-11;/h1-4H,5-7,15H2,(H,16,18)(H,17,19);1H.
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride?
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride has a molecular weight of 368.79 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride is sourced from PubChem (CID 137081397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).