[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate

C19H16N6O2S — CID 7261394

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccccc3-n3cnnn3)cs2)cc1
InChIInChI=1S/C19H16N6O2S/c1-13-6-8-14(9-7-13)21-19-22-15(11-28-19)10-27-18(26)16-4-2-3-5-17(16)25-12-20-23-24-25/h2-9,11-12H,10H2,1H3,(H,21,22)
InChIKeyUAOLLQIKEJXIDY-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.53
Rot. Bonds6

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate (PubChem CID 7261394) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate
PubChem CID7261394
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc(Nc2nc(COC(=O)c3ccccc3-n3cnnn3)cs2)cc1
InChIInChI=1S/C19H16N6O2S/c1-13-6-8-14(9-7-13)21-19-22-15(11-28-19)10-27-18(26)16-4-2-3-5-17(16)25-12-20-23-24-25/h2-9,11-12H,10H2,1H3,(H,21,22)
InChIKeyUAOLLQIKEJXIDY-UHFFFAOYSA-N
XLogP3.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7891393
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7507067

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate (CID 7261394) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate is Cc1ccc(Nc2nc(COC(=O)c3ccccc3-n3cnnn3)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate?
The InChIKey is UAOLLQIKEJXIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-13-6-8-14(9-7-13)21-19-22-15(11-28-19)10-27-18(26)16-4-2-3-5-17(16)25-12-20-23-24-25/h2-9,11-12H,10H2,1H3,(H,21,22).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate has a molecular weight of 392.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7261394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).