[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid

C22H22FN3O2S — CID 67194054

IUPAC[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccncc2)c1F
InChIInChI=1S/C22H22FN3O2S/c1-5-13-26(21(27)28)16-8-6-7-15(17(16)23)18-19(14-9-11-24-12-10-14)29-20(25-18)22(2,3)4/h5-12H,1,13H2,2-4H3,(H,27,28)
InChIKeyCWYAYNGWZMWRDJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.98
Rot. Bonds5

About [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid

[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid (PubChem CID 67194054) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid
PubChem CID67194054
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccncc2)c1F
InChIInChI=1S/C22H22FN3O2S/c1-5-13-26(21(27)28)16-8-6-7-15(17(16)23)18-19(14-9-11-24-12-10-14)29-20(25-18)22(2,3)4/h5-12H,1,13H2,2-4H3,(H,27,28)
InChIKeyCWYAYNGWZMWRDJ-UHFFFAOYSA-N
XLogP5.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid?
The IUPAC name of [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid (CID 67194054) is [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid?
The canonical SMILES for [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid is C=CCN(C(=O)O)c1cccc(-c2nc(C(C)(C)C)sc2-c2ccncc2)c1F.
What is the InChIKey of [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid?
The InChIKey is CWYAYNGWZMWRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-5-13-26(21(27)28)16-8-6-7-15(17(16)23)18-19(14-9-11-24-12-10-14)29-20(25-18)22(2,3)4/h5-12H,1,13H2,2-4H3,(H,27,28).
What are the key properties of [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid?
[3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid has a molecular weight of 411.50 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-5-pyridin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 67194054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).