2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide

C13H15N3O3S2 — CID 70411004

IUPAC2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide
SMILESCNC(=O)C(CC(N)=O)Sc1nc2cc(OC)ccc2s1
InChIInChI=1S/C13H15N3O3S2/c1-15-12(18)10(6-11(14)17)21-13-16-8-5-7(19-2)3-4-9(8)20-13/h3-5,10H,6H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyRYRAEPSALHXMSK-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.39
Rot. Bonds6

About 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide

2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide (PubChem CID 70411004) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide.

Molecular Properties

Compound Name2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide
PubChem CID70411004
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide
SMILESCNC(=O)C(CC(N)=O)Sc1nc2cc(OC)ccc2s1
InChIInChI=1S/C13H15N3O3S2/c1-15-12(18)10(6-11(14)17)21-13-16-8-5-7(19-2)3-4-9(8)20-13/h3-5,10H,6H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyRYRAEPSALHXMSK-UHFFFAOYSA-N
XLogP1.39
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide 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

2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 141483854
2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 67822349
2-[(5-methoxy-1,3-benzothiazole-2-carbonyl)amino]propanoic acid
CID 110485627
[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl] prop-2-enoate
CID 156852710
cis-(1R,2R)-N-(cyanomethyl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 10110014
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 91875370
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815364
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide?
The IUPAC name of 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide (CID 70411004) is 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide.
What is the SMILES notation for 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide?
The canonical SMILES for 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide is CNC(=O)C(CC(N)=O)Sc1nc2cc(OC)ccc2s1.
What is the InChIKey of 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide?
The InChIKey is RYRAEPSALHXMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-15-12(18)10(6-11(14)17)21-13-16-8-5-7(19-2)3-4-9(8)20-13/h3-5,10H,6H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide?
2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide has a molecular weight of 325.42 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylbutanediamide is sourced from PubChem (CID 70411004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).