O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate

C12H13NOS2 — CID 88700050

IUPACO-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
SMILESCOC(=S)CCCc1nc2ccccc2s1
InChIInChI=1S/C12H13NOS2/c1-14-12(15)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyCVLZBYIPGMOJHC-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.59
Rot. Bonds4

About O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate

O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate (PubChem CID 88700050) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate.

Molecular Properties

Compound NameO-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
PubChem CID88700050
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC NameO-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
SMILESCOC(=S)CCCc1nc2ccccc2s1
InChIInChI=1S/C12H13NOS2/c1-14-12(15)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyCVLZBYIPGMOJHC-UHFFFAOYSA-N
XLogP3.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
4-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 51151121

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate?
The IUPAC name of O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate (CID 88700050) is O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate.
What is the SMILES notation for O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate?
The canonical SMILES for O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate is COC(=S)CCCc1nc2ccccc2s1.
What is the InChIKey of O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate?
The InChIKey is CVLZBYIPGMOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-14-12(15)8-4-7-11-13-9-5-2-3-6-10(9)16-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate?
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate has a molecular weight of 251.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate is sourced from PubChem (CID 88700050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).