[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate

C21H26FN5O3S — CID 74945246

IUPAC[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCN(C)C1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=O)C1
InChIInChI=1S/C21H26FN5O3S/c1-25(2)16-7-10-26(13-16)21(29)30-17-12-15(22)6-5-14(17)11-18-19(28)24-20(31-18)27-9-4-3-8-23-27/h5-6,11-12,16,23H,3-4,7-10,13H2,1-2H3
InChIKeyTYXIZDNWLJSDGS-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.53
Rot. Bonds3

About [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate

[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate (PubChem CID 74945246) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
PubChem CID74945246
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
SMILESCN(C)C1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=O)C1
InChIInChI=1S/C21H26FN5O3S/c1-25(2)16-7-10-26(13-16)21(29)30-17-12-15(22)6-5-14(17)11-18-19(28)24-20(31-18)27-9-4-3-8-23-27/h5-6,11-12,16,23H,3-4,7-10,13H2,1-2H3
InChIKeyTYXIZDNWLJSDGS-UHFFFAOYSA-N
XLogP2.53
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate (CID 74945246) is [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate is CN(C)C1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=O)C1.
What is the InChIKey of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
The InChIKey is TYXIZDNWLJSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-25(2)16-7-10-26(13-16)21(29)30-17-12-15(22)6-5-14(17)11-18-19(28)24-20(31-18)27-9-4-3-8-23-27/h5-6,11-12,16,23H,3-4,7-10,13H2,1-2H3.
What are the key properties of [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate?
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 74945246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).