methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate

C20H18FN3O4S — CID 2869082

IUPACmethyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate
SMILESC/N=C(/Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-22-20(23-13-9-7-12(8-10-13)19(27)28-2)29-16-11-17(25)24(18(16)26)15-6-4-3-5-14(15)21/h3-10,16H,11H2,1-2H3,(H,22,23)
InChIKeyIFOCMMYYONYPNT-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate

methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate (PubChem CID 2869082) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate
PubChem CID2869082
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Namemethyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate
SMILESC/N=C(/Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-22-20(23-13-9-7-12(8-10-13)19(27)28-2)29-16-11-17(25)24(18(16)26)15-6-4-3-5-14(15)21/h3-10,16H,11H2,1-2H3,(H,22,23)
InChIKeyIFOCMMYYONYPNT-UHFFFAOYSA-N
XLogP3.08
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
Methyl 4-(3-{[[(2-methoxyphenyl)imino](methylamino)methyl]thio}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 2869021
4-[3-[[(2,5-Dichloroanilino)-methyliminomethyl]thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid methyl ester
CID 2869028
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
Methyl 4-{3-[(2-amino-3-ethoxy-3-oxopropyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}benzoate
CID 661740
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Ethyl 4-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2155112
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
Ethyl 4-{[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)acetyl]amino}benzoate
CID 3735070
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286
Methyl 4-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 839382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate?
The IUPAC name of methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate (CID 2869082) is methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate is C/N=C(/Nc1ccc(C(=O)OC)cc1)SC1CC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate?
The InChIKey is IFOCMMYYONYPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-22-20(23-13-9-7-12(8-10-13)19(27)28-2)29-16-11-17(25)24(18(16)26)15-6-4-3-5-14(15)21/h3-10,16H,11H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate?
methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[C-[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylcarbonimidoyl]amino]benzoate is sourced from PubChem (CID 2869082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).