butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate

C15H18N2O2S — CID 164568735

IUPACbutyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2csc(N)n2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-3-4-7-19-14(18)12-6-5-11(8-10(12)2)13-9-20-15(16)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyKTBCMLGSEVYISV-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.66
Rot. Bonds5

About butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate

butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate (PubChem CID 164568735) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
PubChem CID164568735
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namebutyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(-c2csc(N)n2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-3-4-7-19-14(18)12-6-5-11(8-10(12)2)13-9-20-15(16)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyKTBCMLGSEVYISV-UHFFFAOYSA-N
XLogP3.66
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.66
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

butyl 4-amino-2-methylbenzoate
CID 45089758
4-[3-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylbenzoic acid
CID 155410143
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
decyl 4-bromo-2-methylbenzoate
CID 150872664
4-[6-(2-amino-1,3-thiazol-4-yl)-9-pentylcarbazol-3-yl]-1,3-thiazol-2-amine
CID 132519535
ethyl 4-[[4-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzoate
CID 28856582
ethyl 5-(2-amino-1,3-thiazol-4-yl)-2-[(2-fluorophenyl)methoxy]benzoate
CID 97036008
butyl N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamate
CID 108733444
butyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoate
CID 89444682
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate?
The IUPAC name of butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate (CID 164568735) is butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate.
What is the SMILES notation for butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate?
The canonical SMILES for butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate is CCCCOC(=O)c1ccc(-c2csc(N)n2)cc1C.
What is the InChIKey of butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate?
The InChIKey is KTBCMLGSEVYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-4-7-19-14(18)12-6-5-11(8-10(12)2)13-9-20-15(16)17-13/h5-6,8-9H,3-4,7H2,1-2H3,(H2,16,17).
What are the key properties of butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate?
butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate has a molecular weight of 290.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-amino-1,3-thiazol-4-yl)-2-methylbenzoate is sourced from PubChem (CID 164568735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).