6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate

C38H48BrF2N3O11S3 — CID 162025684

IUPAC6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
SMILESCC(C)N1Cc2cc(F)c(Br)cc2S1(=O)=O.CCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O.CCOC(=O)c1cc2c(cc1OCC)CN(C(C)C)S2(=O)=O
InChIInChI=1S/C15H21NO5S.C13H16FNO4S.C10H11BrFNO2S/c1-5-20-13-7-11-9-16(10(3)4)22(18,19)14(11)8-12(13)15(17)21-6-2;1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18;1-6(2)13-5-7-3-9(12)8(11)4-10(7)16(13,14)15/h7-8,10H,5-6,9H2,1-4H3;5-6,8H,4,7H2,1-3H3;3-4,6H,5H2,1-2H3
InChIKeyYVIKTLATDZMCOH-UHFFFAOYSA-N
MW936.91 g/mol
LogP6.59
Rot. Bonds9

About 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate

6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 162025684) has the molecular formula C38H48BrF2N3O11S3 and a molecular weight of 936.91 g/mol. Its IUPAC name is 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
PubChem CID162025684
Molecular FormulaC38H48BrF2N3O11S3
Molecular Weight936.91 g/mol
Exact Mass935.16
IUPAC Name6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
SMILESCC(C)N1Cc2cc(F)c(Br)cc2S1(=O)=O.CCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O.CCOC(=O)c1cc2c(cc1OCC)CN(C(C)C)S2(=O)=O
InChIInChI=1S/C15H21NO5S.C13H16FNO4S.C10H11BrFNO2S/c1-5-20-13-7-11-9-16(10(3)4)22(18,19)14(11)8-12(13)15(17)21-6-2;1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18;1-6(2)13-5-7-3-9(12)8(11)4-10(7)16(13,14)15/h7-8,10H,5-6,9H2,1-4H3;5-6,8H,4,7H2,1-3H3;3-4,6H,5H2,1-2H3
InChIKeyYVIKTLATDZMCOH-UHFFFAOYSA-N
XLogP6.59
TPSA173.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.91
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223512
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
ethyl 4-acetamido-5-bromo-2-ethoxybenzoate
CID 162515859
(4-bromo-2-ethoxy-5-fluorophenyl)-piperidin-1-ylmethanone
CID 164882888
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
4-bromo-2-ethoxy-5-fluorophenol
CID 118800387
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate (CID 162025684) is 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate is CC(C)N1Cc2cc(F)c(Br)cc2S1(=O)=O.CCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O.CCOC(=O)c1cc2c(cc1OCC)CN(C(C)C)S2(=O)=O.
What is the InChIKey of 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is YVIKTLATDZMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S.C13H16FNO4S.C10H11BrFNO2S/c1-5-20-13-7-11-9-16(10(3)4)22(18,19)14(11)8-12(13)15(17)21-6-2;1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18;1-6(2)13-5-7-3-9(12)8(11)4-10(7)16(13,14)15/h7-8,10H,5-6,9H2,1-4H3;5-6,8H,4,7H2,1-3H3;3-4,6H,5H2,1-2H3.
What are the key properties of 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 936.91 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-2-propan-2-yl-3H-1,2-benzothiazole 1,1-dioxide;ethyl 5-ethoxy-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate;ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 162025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).