[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium

C25H30FN4O3S+ — CID 163724840

IUPAC[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium
SMILES[H]/N=C/C(=C(/OC1Cc2ccccc2CC1F)C(=O)Nc1cccc(O)c1)N1CN([SH+]C(C)C)C1
InChIInChI=1S/C25H29FN4O3S/c1-16(2)34-30-14-29(15-30)22(13-27)24(25(32)28-19-8-5-9-20(31)12-19)33-23-11-18-7-4-3-6-17(18)10-21(23)26/h3-9,12-13,16,21,23,27,31H,10-11,14-15H2,1-2H3,(H,28,32)/p+1/b24-22-,27-13+
InChIKeyKURFZIXFGPNSET-GZJWQIQKSA-O
MW485.61 g/mol
LogP3.38
Rot. Bonds8

About [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium

[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium (PubChem CID 163724840) has the molecular formula C25H30FN4O3S+ and a molecular weight of 485.61 g/mol. Its IUPAC name is [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium.

Molecular Properties

Compound Name[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium
PubChem CID163724840
Molecular FormulaC25H30FN4O3S+
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium
SMILES[H]/N=C/C(=C(/OC1Cc2ccccc2CC1F)C(=O)Nc1cccc(O)c1)N1CN([SH+]C(C)C)C1
InChIInChI=1S/C25H29FN4O3S/c1-16(2)34-30-14-29(15-30)22(13-27)24(25(32)28-19-8-5-9-20(31)12-19)33-23-11-18-7-4-3-6-17(18)10-21(23)26/h3-9,12-13,16,21,23,27,31H,10-11,14-15H2,1-2H3,(H,28,32)/p+1/b24-22-,27-13+
InChIKeyKURFZIXFGPNSET-GZJWQIQKSA-O
XLogP3.38
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium with MolForge

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Related Compounds

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N-(3-hydroxyphenyl)-2-methyl-2,3-dihydroindole-1-carboxamide
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(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
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CID 130735484
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CID 10250012
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
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2,2-difluoro-N-(3-hydroxyphenyl)acetamide
CID 103600554
N'-(3-hydroxyphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]oxamide
CID 51974312

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium?
The IUPAC name of [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium (CID 163724840) is [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium.
What is the SMILES notation for [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium?
The canonical SMILES for [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium is [H]/N=C/C(=C(/OC1Cc2ccccc2CC1F)C(=O)Nc1cccc(O)c1)N1CN([SH+]C(C)C)C1.
What is the InChIKey of [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium?
The InChIKey is KURFZIXFGPNSET-GZJWQIQKSA-O. The full InChI is InChI=1S/C25H29FN4O3S/c1-16(2)34-30-14-29(15-30)22(13-27)24(25(32)28-19-8-5-9-20(31)12-19)33-23-11-18-7-4-3-6-17(18)10-21(23)26/h3-9,12-13,16,21,23,27,31H,10-11,14-15H2,1-2H3,(H,28,32)/p+1/b24-22-,27-13+.
What are the key properties of [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium?
[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium has a molecular weight of 485.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium is sourced from PubChem (CID 163724840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).