2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid

C24H36N2O3S2 — CID 70410975

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)CC(CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C24H36N2O3S2/c1-2-3-4-5-6-7-8-9-10-13-16-25-22(27)17-19(23(28)29)18-30-24-26-20-14-11-12-15-21(20)31-24/h11-12,14-15,19H,2-10,13,16-18H2,1H3,(H,25,27)(H,28,29)
InChIKeyWDEDHJKYRIISCL-UHFFFAOYSA-N
MW464.70 g/mol
LogP6.52
Rot. Bonds17

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid (PubChem CID 70410975) has the molecular formula C24H36N2O3S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
PubChem CID70410975
Molecular FormulaC24H36N2O3S2
Molecular Weight464.70 g/mol
Exact Mass464.22
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCNC(=O)CC(CSc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C24H36N2O3S2/c1-2-3-4-5-6-7-8-9-10-13-16-25-22(27)17-19(23(28)29)18-30-24-26-20-14-11-12-15-21(20)31-24/h11-12,14-15,19H,2-10,13,16-18H2,1H3,(H,25,27)(H,28,29)
InChIKeyWDEDHJKYRIISCL-UHFFFAOYSA-N
XLogP6.52
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic 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

S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107299972
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid (CID 70410975) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid is CCCCCCCCCCCCNC(=O)CC(CSc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid?
The InChIKey is WDEDHJKYRIISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3S2/c1-2-3-4-5-6-7-8-9-10-13-16-25-22(27)17-19(23(28)29)18-30-24-26-20-14-11-12-15-21(20)31-24/h11-12,14-15,19H,2-10,13,16-18H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid has a molecular weight of 464.70 g/mol, XLogP of 6.52, 17 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-ylsulfanylmethyl)-4-(dodecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 70410975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).