[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C22H19N5O3S — CID 46560108

IUPAC[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCOc1ccccc1-c1nc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cs1
InChIInChI=1S/C22H19N5O3S/c1-15-24-25-26-27(15)19(12-16-8-4-3-5-9-16)22(28)30-13-17-14-31-21(23-17)18-10-6-7-11-20(18)29-2/h3-12,14H,13H2,1-2H3/b19-12-
InChIKeyYGMQVZRXZJEGRH-UNOMPAQXSA-N
MW433.49 g/mol
LogP3.86
Rot. Bonds7

About [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 46560108) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID46560108
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCOc1ccccc1-c1nc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cs1
InChIInChI=1S/C22H19N5O3S/c1-15-24-25-26-27(15)19(12-16-8-4-3-5-9-16)22(28)30-13-17-14-31-21(23-17)18-10-6-7-11-20(18)29-2/h3-12,14H,13H2,1-2H3/b19-12-
InChIKeyYGMQVZRXZJEGRH-UNOMPAQXSA-N
XLogP3.86
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31222687
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 16509905
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8896476
(7-methoxy-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 46796016
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908896
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 46560108) is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is COc1ccccc1-c1nc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cs1.
What is the InChIKey of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is YGMQVZRXZJEGRH-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-15-24-25-26-27(15)19(12-16-8-4-3-5-9-16)22(28)30-13-17-14-31-21(23-17)18-10-6-7-11-20(18)29-2/h3-12,14H,13H2,1-2H3/b19-12-.
What are the key properties of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 433.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 46560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).