(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate

C15H17ClN2O2S — CID 115936143

IUPAC(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
SMILESCC(C)(C)c1csc(COC(=O)c2cccc(N)c2Cl)n1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)11-8-21-12(18-11)7-20-14(19)9-5-4-6-10(17)13(9)16/h4-6,8H,7,17H2,1-3H3
InChIKeyIAMMALODOLWDBD-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.03
Rot. Bonds3

About (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate

(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate (PubChem CID 115936143) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
PubChem CID115936143
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
SMILESCC(C)(C)c1csc(COC(=O)c2cccc(N)c2Cl)n1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)11-8-21-12(18-11)7-20-14(19)9-5-4-6-10(17)13(9)16/h4-6,8H,7,17H2,1-3H3
InChIKeyIAMMALODOLWDBD-UHFFFAOYSA-N
XLogP4.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-chloro-2-methylphenyl)ethanone
CID 107101733
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
5-amino-2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 106956080
1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]ethanone
CID 79816848
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 115936068

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate (CID 115936143) is (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate is CC(C)(C)c1csc(COC(=O)c2cccc(N)c2Cl)n1.
What is the InChIKey of (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is IAMMALODOLWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-15(2,3)11-8-21-12(18-11)7-20-14(19)9-5-4-6-10(17)13(9)16/h4-6,8H,7,17H2,1-3H3.
What are the key properties of (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate?
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate has a molecular weight of 324.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).