2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid

C18H21NO4S2 — CID 67932984

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid
SMILESCC(C)C(C(C(=O)O)=C(Sc1nc2ccccc2s1)C(=O)O)C(C)C
InChIInChI=1S/C18H21NO4S2/c1-9(2)13(10(3)4)14(16(20)21)15(17(22)23)25-18-19-11-7-5-6-8-12(11)24-18/h5-10,13H,1-4H3,(H,20,21)(H,22,23)
InChIKeyOXMYJBNCKXPBET-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.74
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid (PubChem CID 67932984) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid
PubChem CID67932984
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid
SMILESCC(C)C(C(C(=O)O)=C(Sc1nc2ccccc2s1)C(=O)O)C(C)C
InChIInChI=1S/C18H21NO4S2/c1-9(2)13(10(3)4)14(16(20)21)15(17(22)23)25-18-19-11-7-5-6-8-12(11)24-18/h5-10,13H,1-4H3,(H,20,21)(H,22,23)
InChIKeyOXMYJBNCKXPBET-UHFFFAOYSA-N
XLogP4.74
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
S-(1,3-benzothiazol-2-yl) 3-(benzylamino)butanethioate
CID 71422321
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid (CID 67932984) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid is CC(C)C(C(C(=O)O)=C(Sc1nc2ccccc2s1)C(=O)O)C(C)C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid?
The InChIKey is OXMYJBNCKXPBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-9(2)13(10(3)4)14(16(20)21)15(17(22)23)25-18-19-11-7-5-6-8-12(11)24-18/h5-10,13H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid has a molecular weight of 379.50 g/mol, XLogP of 4.74, 7 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)-3-(2,4-dimethylpentan-3-yl)but-2-enedioic acid is sourced from PubChem (CID 67932984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).