5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one

C54H54Cl2F2N10O7S2 — CID 172963890

IUPAC5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
SMILESCOc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27ClFN5O4S.C27H27ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-31-17)24-9-6-19(12-25(24)37-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-38(3)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11,30H2,1-3H3/b2*32-26+
InChIKeyWSYXMBXUZVWHEY-HTAMUFTOSA-N
MW1128.12 g/mol
LogP8.09
Rot. Bonds18

About 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one

5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one (PubChem CID 172963890) has the molecular formula C54H54Cl2F2N10O7S2 and a molecular weight of 1128.12 g/mol. Its IUPAC name is 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one.

Molecular Properties

Compound Name5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
PubChem CID172963890
Molecular FormulaC54H54Cl2F2N10O7S2
Molecular Weight1128.12 g/mol
Exact Mass1126.30
IUPAC Name5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one
SMILESCOc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H27ClFN5O4S.C27H27ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-31-17)24-9-6-19(12-25(24)37-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-38(3)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11,30H2,1-3H3/b2*32-26+
InChIKeyWSYXMBXUZVWHEY-HTAMUFTOSA-N
XLogP8.09
TPSA226.07 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.12
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The IUPAC name of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one (CID 172963890) is 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one.
What is the SMILES notation for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The canonical SMILES for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one is COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)(=O)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.COc1cc(/C(=N\N)c2cc(Cl)cn(C(CCS(C)=O)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
The InChIKey is WSYXMBXUZVWHEY-HTAMUFTOSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S.C27H27ClFN5O3S/c1-17-14-33(16-31-17)24-9-6-19(12-25(24)38-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-39(3,36)37)18-4-7-21(29)8-5-18;1-17-14-33(16-31-17)24-9-6-19(12-25(24)37-2)26(32-30)22-13-20(28)15-34(27(22)35)23(10-11-38(3)36)18-4-7-21(29)8-5-18/h4-9,12-16,23H,10-11,30H2,1-3H3;4-9,12-16,23H,10-11,30H2,1-3H3/b2*32-26+.
What are the key properties of 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one?
5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one has a molecular weight of 1128.12 g/mol, XLogP of 8.09, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfinylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one;5-chloro-1-[1-(4-fluorophenyl)-3-methylsulfonylpropyl]-3-[(E)-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonohydrazonoyl]pyridin-2-one is sourced from PubChem (CID 172963890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).