2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C18H15NO4S2 — CID 18967042

IUPAC2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCC(C(=O)O)C(Sc1nc2c(-c3ccccc3)cccc2s1)C(=O)O
InChIInChI=1S/C18H15NO4S2/c1-10(16(20)21)15(17(22)23)25-18-19-14-12(8-5-9-13(14)24-18)11-6-3-2-4-7-11/h2-10,15H,1H3,(H,20,21)(H,22,23)
InChIKeyVYRCIDRUCVKEMJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.23
Rot. Bonds6

About 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 18967042) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID18967042
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESCC(C(=O)O)C(Sc1nc2c(-c3ccccc3)cccc2s1)C(=O)O
InChIInChI=1S/C18H15NO4S2/c1-10(16(20)21)15(17(22)23)25-18-19-14-12(8-5-9-13(14)24-18)11-6-3-2-4-7-11/h2-10,15H,1H3,(H,20,21)(H,22,23)
InChIKeyVYRCIDRUCVKEMJ-UHFFFAOYSA-N
XLogP4.23
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 129358166
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
5-(1,3-benzothiazol-2-ylsulfanyl)pentanoic acid;2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 160953355
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
CID 88662627
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 18967042) is 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is CC(C(=O)O)C(Sc1nc2c(-c3ccccc3)cccc2s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is VYRCIDRUCVKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c1-10(16(20)21)15(17(22)23)25-18-19-14-12(8-5-9-13(14)24-18)11-6-3-2-4-7-11/h2-10,15H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 373.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-phenyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 18967042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).