N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

C38H30FN3O3S2 — CID 22784128

IUPACN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C38H30FN3O3S2/c1-2-33(38(45)42-31-16-8-10-18-34(31)47-35-19-11-9-17-32(35)42)46-28-22-20-27(21-23-28)40-37(44)30(24-26-14-6-7-15-29(26)39)41-36(43)25-12-4-3-5-13-25/h3-24,33H,2H2,1H3,(H,40,44)(H,41,43)/b30-24-
InChIKeyHUEYEUSJMQQHIB-KRUMMXJUSA-N
MW659.81 g/mol
LogP8.94
Rot. Bonds9

About N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22784128) has the molecular formula C38H30FN3O3S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22784128
Molecular FormulaC38H30FN3O3S2
Molecular Weight659.81 g/mol
Exact Mass659.17
IUPAC NameN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C38H30FN3O3S2/c1-2-33(38(45)42-31-16-8-10-18-34(31)47-35-19-11-9-17-32(35)42)46-28-22-20-27(21-23-28)40-37(44)30(24-26-14-6-7-15-29(26)39)41-36(43)25-12-4-3-5-13-25/h3-24,33H,2H2,1H3,(H,40,44)(H,41,43)/b30-24-
InChIKeyHUEYEUSJMQQHIB-KRUMMXJUSA-N
XLogP8.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784208
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22783968
N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784428
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300708
N-[(E)-1-(4-methoxyphenyl)-3-oxo-3-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300502
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[4-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193246
N-[(Z)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784427
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22187518
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22784128) is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is HUEYEUSJMQQHIB-KRUMMXJUSA-N. The full InChI is InChI=1S/C38H30FN3O3S2/c1-2-33(38(45)42-31-16-8-10-18-34(31)47-35-19-11-9-17-32(35)42)46-28-22-20-27(21-23-28)40-37(44)30(24-26-14-6-7-15-29(26)39)41-36(43)25-12-4-3-5-13-25/h3-24,33H,2H2,1H3,(H,40,44)(H,41,43)/b30-24-.
What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 659.81 g/mol, XLogP of 8.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).