2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride

C19H23Cl2FN4O4S — CID 69010867

IUPAC2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1C1CN(C(=O)O)CCO1
InChIInChI=1S/C19H21FN4O4S.2ClH/c20-13-3-4-14(15-11-23(19(26)27)7-8-28-15)12(9-13)10-16-17(25)22-18(29-16)24-6-2-1-5-21-24;;/h3-4,9-10,15,21H,1-2,5-8,11H2,(H,26,27);2*1H/b16-10-;;
InChIKeyRAYJWMGVKQKZSU-FLPKAINGSA-N
MW493.39 g/mol
LogP3.29
Rot. Bonds2

About 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride

2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride (PubChem CID 69010867) has the molecular formula C19H23Cl2FN4O4S and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride
PubChem CID69010867
Molecular FormulaC19H23Cl2FN4O4S
Molecular Weight493.39 g/mol
Exact Mass492.08
IUPAC Name2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1C1CN(C(=O)O)CCO1
InChIInChI=1S/C19H21FN4O4S.2ClH/c20-13-3-4-14(15-11-23(19(26)27)7-8-28-15)12(9-13)10-16-17(25)22-18(29-16)24-6-2-1-5-21-24;;/h3-4,9-10,15,21H,1-2,5-8,11H2,(H,26,27);2*1H/b16-10-;;
InChIKeyRAYJWMGVKQKZSU-FLPKAINGSA-N
XLogP3.29
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride (CID 69010867) is 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride is Cl.Cl.O=C1N=C(N2CCCCN2)S/C1=C\c1cc(F)ccc1C1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride?
The InChIKey is RAYJWMGVKQKZSU-FLPKAINGSA-N. The full InChI is InChI=1S/C19H21FN4O4S.2ClH/c20-13-3-4-14(15-11-23(19(26)27)7-8-28-15)12(9-13)10-16-17(25)22-18(29-16)24-6-2-1-5-21-24;;/h3-4,9-10,15,21H,1-2,5-8,11H2,(H,26,27);2*1H/b16-10-;;.
What are the key properties of 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride?
2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride has a molecular weight of 493.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl]morpholine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69010867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).