2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H16N2O3S — CID 103071840

IUPAC2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=C(CNC1CC1)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H16N2O3S/c1-10(8-15-11-6-7-11)9-16-14(17)12-4-2-3-5-13(12)20(16,18)19/h2-5,11,15H,1,6-9H2
InChIKeyHTVANIMPPRNSRT-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.14
Rot. Bonds5

About 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 103071840) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID103071840
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESC=C(CNC1CC1)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H16N2O3S/c1-10(8-15-11-6-7-11)9-16-14(17)12-4-2-3-5-13(12)20(16,18)19/h2-5,11,15H,1,6-9H2
InChIKeyHTVANIMPPRNSRT-UHFFFAOYSA-N
XLogP1.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropyl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63902877
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 23328189
N-(2-bicyclo[2.2.1]heptanyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2947228
N-[(1S)-2,2,2-trichloro-1-(cyclopentylamino)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 1192101
7-bromo-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072125
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226
N-cyclopropyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591725
1-[2-[(cyclopropylamino)methyl]prop-2-enyl]quinolin-2-one
CID 103072486
4,7-dichloro-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 106989742

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 103071840) is 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one is C=C(CNC1CC1)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HTVANIMPPRNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(8-15-11-6-7-11)9-16-14(17)12-4-2-3-5-13(12)20(16,18)19/h2-5,11,15H,1,6-9H2.
What are the key properties of 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 292.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclopropylamino)methyl]prop-2-enyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 103071840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).