3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one

C27H28F2N6O2S — CID 155562691

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C27H28F2N6O2S/c1-3-34-14-20(23-16-38-27(30)31-23)26(36)19-12-21(29)25(13-24(19)34)35-10-8-33(9-11-35)15-22(32-37-2)17-4-6-18(28)7-5-17/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,30,31)/b32-22-
InChIKeyZJNVJJKLVCVRSL-JDCMOKTRSA-N
MW538.62 g/mol
LogP4.18
Rot. Bonds7

About 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one (PubChem CID 155562691) has the molecular formula C27H28F2N6O2S and a molecular weight of 538.62 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one
PubChem CID155562691
Molecular FormulaC27H28F2N6O2S
Molecular Weight538.62 g/mol
Exact Mass538.20
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C27H28F2N6O2S/c1-3-34-14-20(23-16-38-27(30)31-23)26(36)19-12-21(29)25(13-24(19)34)35-10-8-33(9-11-35)15-22(32-37-2)17-4-6-18(28)7-5-17/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,30,31)/b32-22-
InChIKeyZJNVJJKLVCVRSL-JDCMOKTRSA-N
XLogP4.18
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one (CID 155562691) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one?
The InChIKey is ZJNVJJKLVCVRSL-JDCMOKTRSA-N. The full InChI is InChI=1S/C27H28F2N6O2S/c1-3-34-14-20(23-16-38-27(30)31-23)26(36)19-12-21(29)25(13-24(19)34)35-10-8-33(9-11-35)15-22(32-37-2)17-4-6-18(28)7-5-17/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H2,30,31)/b32-22-.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one has a molecular weight of 538.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one is sourced from PubChem (CID 155562691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).