(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate

C18H17NO2S — CID 126196930

IUPAC(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)12-8-10-13(11-9-12)21-17(20)16-19-14-6-4-5-7-15(14)22-16/h4-11H,1-3H3
InChIKeyVEVDXHQZMRKGFQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.81
Rot. Bonds2

About (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate

(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate (PubChem CID 126196930) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
PubChem CID126196930
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17NO2S/c1-18(2,3)12-8-10-13(11-9-12)21-17(20)16-19-14-6-4-5-7-15(14)22-16/h4-11H,1-3H3
InChIKeyVEVDXHQZMRKGFQ-UHFFFAOYSA-N
XLogP4.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100
1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 9043335
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
CID 143618204
phenyl 4-tert-butylbenzoate
CID 733785
[4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]phenyl] pyridine-3-carboxylate
CID 4646251
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-1,3-benzothiazole-2-carboxamide
CID 90497526
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
CID 11222409

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate (CID 126196930) is (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate is CC(C)(C)c1ccc(OC(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate?
The InChIKey is VEVDXHQZMRKGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-18(2,3)12-8-10-13(11-9-12)21-17(20)16-19-14-6-4-5-7-15(14)22-16/h4-11H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate?
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 126196930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).