2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid

C27H25NO4S2 — CID 67932974

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid
SMILESCC(CCc1ccccc1)(C(=O)O)C(Cc1ccccc1)(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C27H25NO4S2/c1-26(23(29)30,17-16-19-10-4-2-5-11-19)27(24(31)32,18-20-12-6-3-7-13-20)34-25-28-21-14-8-9-15-22(21)33-25/h2-15H,16-18H2,1H3,(H,29,30)(H,31,32)
InChIKeyHAMUSMBLGGYUBD-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.18
Rot. Bonds10

About 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid (PubChem CID 67932974) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid
PubChem CID67932974
Molecular FormulaC27H25NO4S2
Molecular Weight491.63 g/mol
Exact Mass491.12
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid
SMILESCC(CCc1ccccc1)(C(=O)O)C(Cc1ccccc1)(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C27H25NO4S2/c1-26(23(29)30,17-16-19-10-4-2-5-11-19)27(24(31)32,18-20-12-6-3-7-13-20)34-25-28-21-14-8-9-15-22(21)33-25/h2-15H,16-18H2,1H3,(H,29,30)(H,31,32)
InChIKeyHAMUSMBLGGYUBD-UHFFFAOYSA-N
XLogP6.18
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-methylacetamide
CID 2707132
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid (CID 67932974) is 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid is CC(CCc1ccccc1)(C(=O)O)C(Cc1ccccc1)(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid?
The InChIKey is HAMUSMBLGGYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-26(23(29)30,17-16-19-10-4-2-5-11-19)27(24(31)32,18-20-12-6-3-7-13-20)34-25-28-21-14-8-9-15-22(21)33-25/h2-15H,16-18H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid has a molecular weight of 491.63 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-2-benzyl-3-methyl-3-(2-phenylethyl)butanedioic acid is sourced from PubChem (CID 67932974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).