2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid

C18H15NO4S2 — CID 18966887

IUPAC2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H15NO4S2/c20-15(21)10-12(17(22)23)16(11-6-2-1-3-7-11)25-18-19-13-8-4-5-9-14(13)24-18/h1-9,12,16H,10H2,(H,20,21)(H,22,23)
InChIKeyBWGVTCQRFLTMEW-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.31
Rot. Bonds7

About 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid

2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid (PubChem CID 18966887) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
PubChem CID18966887
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(Sc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H15NO4S2/c20-15(21)10-12(17(22)23)16(11-6-2-1-3-7-11)25-18-19-13-8-4-5-9-14(13)24-18/h1-9,12,16H,10H2,(H,20,21)(H,22,23)
InChIKeyBWGVTCQRFLTMEW-UHFFFAOYSA-N
XLogP4.31
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]-N,N'-diethylbutanediamide
CID 70411381
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 64670866
2-(1,3-benzothiazole-2-carbothioyl)butanedioic acid
CID 19966573
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032066
N-[(1R)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032065
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid?
The IUPAC name of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid (CID 18966887) is 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid is O=C(O)CC(C(=O)O)C(Sc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid?
The InChIKey is BWGVTCQRFLTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c20-15(21)10-12(17(22)23)16(11-6-2-1-3-7-11)25-18-19-13-8-4-5-9-14(13)24-18/h1-9,12,16H,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid?
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid has a molecular weight of 373.46 g/mol, XLogP of 4.31, 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(phenyl)methyl]butanedioic acid is sourced from PubChem (CID 18966887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).