tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate

C18H24N2O4S2 — CID 165089143

IUPACtert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1nc2c(S(=O)(=O)N3CCCC3)cccc2s1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,3)24-16(21)10-9-15-19-17-13(25-15)7-6-8-14(17)26(22,23)20-11-4-5-12-20/h6-8H,4-5,9-12H2,1-3H3
InChIKeyWKDLEDOIPOKRAS-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate

tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate (PubChem CID 165089143) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate
PubChem CID165089143
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Nametert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCc1nc2c(S(=O)(=O)N3CCCC3)cccc2s1
InChIInChI=1S/C18H24N2O4S2/c1-18(2,3)24-16(21)10-9-15-19-17-13(25-15)7-6-8-14(17)26(22,23)20-11-4-5-12-20/h6-8H,4-5,9-12H2,1-3H3
InChIKeyWKDLEDOIPOKRAS-UHFFFAOYSA-N
XLogP3.36
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate (CID 165089143) is tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate is CC(C)(C)OC(=O)CCc1nc2c(S(=O)(=O)N3CCCC3)cccc2s1.
What is the InChIKey of tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate?
The InChIKey is WKDLEDOIPOKRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-18(2,3)24-16(21)10-9-15-19-17-13(25-15)7-6-8-14(17)26(22,23)20-11-4-5-12-20/h6-8H,4-5,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate?
tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate has a molecular weight of 396.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 165089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).