(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one

C17H18FN3OS — CID 136607285

IUPAC(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one
SMILESCC(/N=C1/NC(=O)[C@@H](C)/C=C\C=N/C=C/S1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-12-4-3-9-19-10-11-23-17(21-16(12)22)20-13(2)14-5-7-15(18)8-6-14/h3-13H,1-2H3,(H,20,21,22)/b4-3-,11-10+,19-9-/t12-,13?/m0/s1
InChIKeyAFCOHFYUWZXTSU-JQFIMXGTSA-N
MW331.42 g/mol
LogP3.84
Rot. Bonds2

About (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one

(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one (PubChem CID 136607285) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one.

Molecular Properties

Compound Name(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one
PubChem CID136607285
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one
SMILESCC(/N=C1/NC(=O)[C@@H](C)/C=C\C=N/C=C/S1)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-12-4-3-9-19-10-11-23-17(21-16(12)22)20-13(2)14-5-7-15(18)8-6-14/h3-13H,1-2H3,(H,20,21,22)/b4-3-,11-10+,19-9-/t12-,13?/m0/s1
InChIKeyAFCOHFYUWZXTSU-JQFIMXGTSA-N
XLogP3.84
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(4-chlorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135857052
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CID 143147233
(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one
CID 136646842
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 135566449
5-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
CID 135611108
1-fluoro-4-[(1S)-1-nitrosoethyl]benzene
CID 89270083
2-[1-(2,4-difluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one;4-methylpyridine
CID 143468662
2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989898
2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
(5R)-5-methyl-5-propan-2-yl-2-[(1R)-1-pyridin-4-ylethyl]imino-1,3-thiazolidin-4-one
CID 135989340
3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one
CID 45096279

Frequently Asked Questions

What is the IUPAC name of (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one?
The IUPAC name of (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one (CID 136607285) is (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one.
What is the SMILES notation for (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one?
The canonical SMILES for (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one is CC(/N=C1/NC(=O)[C@@H](C)/C=C\C=N/C=C/S1)c1ccc(F)cc1.
What is the InChIKey of (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one?
The InChIKey is AFCOHFYUWZXTSU-JQFIMXGTSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-12-4-3-9-19-10-11-23-17(21-16(12)22)20-13(2)14-5-7-15(18)8-6-14/h3-13H,1-2H3,(H,20,21,22)/b4-3-,11-10+,19-9-/t12-,13?/m0/s1.
What are the key properties of (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one?
(5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one has a molecular weight of 331.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z,10E)-2-[1-(4-fluorophenyl)ethylimino]-5-methyl-1-thia-3,9-diazacycloundeca-6,8,10-trien-4-one is sourced from PubChem (CID 136607285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).