4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one

C24H22ClFN4O3S — CID 89220447

IUPAC4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one
SMILESCc1cc(Oc2ccc(F)cc2Cl)ccc1Nc1s[nH]c(=O)c1C(N)N(O)Cc1ccccc1
InChIInChI=1S/C24H22ClFN4O3S/c1-14-11-17(33-20-10-7-16(26)12-18(20)25)8-9-19(14)28-24-21(23(31)29-34-24)22(27)30(32)13-15-5-3-2-4-6-15/h2-12,22,28,32H,13,27H2,1H3,(H,29,31)
InChIKeyAQXDGZCYSHOKSL-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.92
Rot. Bonds8

About 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one

4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one (PubChem CID 89220447) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one
PubChem CID89220447
Molecular FormulaC24H22ClFN4O3S
Molecular Weight500.98 g/mol
Exact Mass500.11
IUPAC Name4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one
SMILESCc1cc(Oc2ccc(F)cc2Cl)ccc1Nc1s[nH]c(=O)c1C(N)N(O)Cc1ccccc1
InChIInChI=1S/C24H22ClFN4O3S/c1-14-11-17(33-20-10-7-16(26)12-18(20)25)8-9-19(14)28-24-21(23(31)29-34-24)22(27)30(32)13-15-5-3-2-4-6-15/h2-12,22,28,32H,13,27H2,1H3,(H,29,31)
InChIKeyAQXDGZCYSHOKSL-UHFFFAOYSA-N
XLogP5.92
TPSA103.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one?
The IUPAC name of 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one (CID 89220447) is 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one.
What is the SMILES notation for 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one?
The canonical SMILES for 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one is Cc1cc(Oc2ccc(F)cc2Cl)ccc1Nc1s[nH]c(=O)c1C(N)N(O)Cc1ccccc1.
What is the InChIKey of 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one?
The InChIKey is AQXDGZCYSHOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-14-11-17(33-20-10-7-16(26)12-18(20)25)8-9-19(14)28-24-21(23(31)29-34-24)22(27)30(32)13-15-5-3-2-4-6-15/h2-12,22,28,32H,13,27H2,1H3,(H,29,31).
What are the key properties of 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one?
4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one has a molecular weight of 500.98 g/mol, XLogP of 5.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[benzyl(hydroxy)amino]methyl]-5-[4-(2-chloro-4-fluorophenoxy)-2-methylanilino]-1,2-thiazol-3-one is sourced from PubChem (CID 89220447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).