(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C21H16FN5O2S — CID 31222687

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H16FN5O2S/c1-14-24-25-26-27(14)19(11-15-6-5-9-17(22)10-15)21(28)29-12-18-13-30-20(23-18)16-7-3-2-4-8-16/h2-11,13H,12H2,1H3/b19-11-
InChIKeySBHDDLRIVRRFMX-ODLFYWEKSA-N
MW421.46 g/mol
LogP3.99
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 31222687) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID31222687
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H16FN5O2S/c1-14-24-25-26-27(14)19(11-15-6-5-9-17(22)10-15)21(28)29-12-18-13-30-20(23-18)16-7-3-2-4-8-16/h2-11,13H,12H2,1H3/b19-11-
InChIKeySBHDDLRIVRRFMX-ODLFYWEKSA-N
XLogP3.99
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 46560108
quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155944202
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 30510035
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
N-[(3-fluorophenyl)methylideneamino]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 139238045
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
(7,8-dimethyl-2-oxochromen-4-yl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908896
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908870
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 31222687) is (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The InChIKey is SBHDDLRIVRRFMX-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-14-24-25-26-27(14)19(11-15-6-5-9-17(22)10-15)21(28)29-12-18-13-30-20(23-18)16-7-3-2-4-8-16/h2-11,13H,12H2,1H3/b19-11-.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 421.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 31222687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).