(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate

C17H16N2O2S — CID 2874732

IUPAC(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C17H16N2O2S/c1-17(2,3)12-5-7-13(8-6-12)21-16(20)11-4-9-14-15(10-11)19-22-18-14/h4-10H,1-3H3
InChIKeyZMHQYUSXUHEFCD-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.21
Rot. Bonds2

About (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate

(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate (PubChem CID 2874732) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate
PubChem CID2874732
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1
InChIInChI=1S/C17H16N2O2S/c1-17(2,3)12-5-7-13(8-6-12)21-16(20)11-4-9-14-15(10-11)19-22-18-14/h4-10H,1-3H3
InChIKeyZMHQYUSXUHEFCD-UHFFFAOYSA-N
XLogP4.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxyphenyl 2,1,3-benzothiadiazole-5-carboxylate
CID 753016
Benzo[1,2,5]thiadiazole-5-carboxylic acid 2-methoxy-phenyl ester
CID 753020
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705811
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705869
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 23705900
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 23705901
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxobut-2-enoate
CID 44294579
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoate
CID 44294928
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
Benzo[1,2,5]thiadiazole-5-carboxylic acid phenyl ester
CID 798047
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(cyclohexylmethyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 19364250

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate (CID 2874732) is (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate is CC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
The InChIKey is ZMHQYUSXUHEFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-17(2,3)12-5-7-13(8-6-12)21-16(20)11-4-9-14-15(10-11)19-22-18-14/h4-10H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate?
(4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2,1,3-benzothiadiazole-5-carboxylate is sourced from PubChem (CID 2874732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).