methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate

C13H15NO2S2 — CID 57414563

IUPACmethyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
SMILESCCCCSc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-4-7-17-13-14-10-6-5-9(12(15)16-2)8-11(10)18-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBGDDEMMLPKBGOK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.98
Rot. Bonds5

About methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate

methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate (PubChem CID 57414563) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
PubChem CID57414563
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Namemethyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
SMILESCCCCSc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C13H15NO2S2/c1-3-4-7-17-13-14-10-6-5-9(12(15)16-2)8-11(10)18-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBGDDEMMLPKBGOK-UHFFFAOYSA-N
XLogP3.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione
CID 30842999
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155

Frequently Asked Questions

What is the IUPAC name of methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate (CID 57414563) is methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate is CCCCSc1nc2ccc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is BGDDEMMLPKBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-3-4-7-17-13-14-10-6-5-9(12(15)16-2)8-11(10)18-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate?
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 57414563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).