tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

C14H17NO5S — CID 115597534

IUPACtert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-14(2,3)20-12(16)8-9-15-13(17)10-6-4-5-7-11(10)21(15,18)19/h4-7H,8-9H2,1-3H3
InChIKeyKIIVPDVPLFTZLH-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (PubChem CID 115597534) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
PubChem CID115597534
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nametert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-14(2,3)20-12(16)8-9-15-13(17)10-6-4-5-7-11(10)21(15,18)19/h4-7H,8-9H2,1-3H3
InChIKeyKIIVPDVPLFTZLH-UHFFFAOYSA-N
XLogP1.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10526456
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
tert-butyl N-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoyl]carbamate
CID 118707410
2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
CID 65248646
2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
CID 54235634
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 44922130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (CID 115597534) is tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is CC(C)(C)OC(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The InChIKey is KIIVPDVPLFTZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-14(2,3)20-12(16)8-9-15-13(17)10-6-4-5-7-11(10)21(15,18)19/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate has a molecular weight of 311.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 115597534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).