methyl 4-(1,3-benzothiazol-6-ylamino)butanoate

C12H14N2O2S — CID 107804839

IUPACmethyl 4-(1,3-benzothiazol-6-ylamino)butanoate
SMILESCOC(=O)CCCNc1ccc2ncsc2c1
InChIInChI=1S/C12H14N2O2S/c1-16-12(15)3-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,2-3,6H2,1H3
InChIKeyCYJNOZPMIRBWDG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-(1,3-benzothiazol-6-ylamino)butanoate

methyl 4-(1,3-benzothiazol-6-ylamino)butanoate (PubChem CID 107804839) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-6-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-6-ylamino)butanoate
PubChem CID107804839
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 4-(1,3-benzothiazol-6-ylamino)butanoate
SMILESCOC(=O)CCCNc1ccc2ncsc2c1
InChIInChI=1S/C12H14N2O2S/c1-16-12(15)3-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,2-3,6H2,1H3
InChIKeyCYJNOZPMIRBWDG-UHFFFAOYSA-N
XLogP2.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
methyl 4-(quinolin-6-ylamino)butanoate
CID 82539291
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
CID 107803721
N-(2-ethoxyethyl)-1,3-benzothiazol-6-amine
CID 107804703
N-[5-(1,3-benzothiazol-6-ylamino)pentyl]-2-methylpropane-2-sulfonamide
CID 70939102
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-6-ylamino)butanoate?
The IUPAC name of methyl 4-(1,3-benzothiazol-6-ylamino)butanoate (CID 107804839) is methyl 4-(1,3-benzothiazol-6-ylamino)butanoate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-6-ylamino)butanoate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-6-ylamino)butanoate is COC(=O)CCCNc1ccc2ncsc2c1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-6-ylamino)butanoate?
The InChIKey is CYJNOZPMIRBWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-12(15)3-2-6-13-9-4-5-10-11(7-9)17-8-14-10/h4-5,7-8,13H,2-3,6H2,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-6-ylamino)butanoate?
methyl 4-(1,3-benzothiazol-6-ylamino)butanoate has a molecular weight of 250.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-6-ylamino)butanoate is sourced from PubChem (CID 107804839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).