ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate

C19H17FIN5O3S — CID 130292659

IUPACethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(=O)(I)Cc1cccc(Nc2ncnc(-c3ccccc3F)n2)c1
InChIInChI=1S/C19H17FIN5O3S/c1-2-29-19(27)26-30(21,28)11-13-6-5-7-14(10-13)24-18-23-12-22-17(25-18)15-8-3-4-9-16(15)20/h3-10,12H,2,11H2,1H3,(H,22,23,24,25)
InChIKeyYMLXLZFKFSMCDK-UHFFFAOYSA-N
MW541.35 g/mol
LogP4.90
Rot. Bonds6

About ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate

ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate (PubChem CID 130292659) has the molecular formula C19H17FIN5O3S and a molecular weight of 541.35 g/mol. Its IUPAC name is ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate
PubChem CID130292659
Molecular FormulaC19H17FIN5O3S
Molecular Weight541.35 g/mol
Exact Mass541.01
IUPAC Nameethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(=O)(I)Cc1cccc(Nc2ncnc(-c3ccccc3F)n2)c1
InChIInChI=1S/C19H17FIN5O3S/c1-2-29-19(27)26-30(21,28)11-13-6-5-7-14(10-13)24-18-23-12-22-17(25-18)15-8-3-4-9-16(15)20/h3-10,12H,2,11H2,1H3,(H,22,23,24,25)
InChIKeyYMLXLZFKFSMCDK-UHFFFAOYSA-N
XLogP4.90
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate (CID 130292659) is ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(=O)(I)Cc1cccc(Nc2ncnc(-c3ccccc3F)n2)c1.
What is the InChIKey of ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is YMLXLZFKFSMCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN5O3S/c1-2-29-19(27)26-30(21,28)11-13-6-5-7-14(10-13)24-18-23-12-22-17(25-18)15-8-3-4-9-16(15)20/h3-10,12H,2,11H2,1H3,(H,22,23,24,25).
What are the key properties of ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 541.35 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[4-(2-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]methyl-iodo-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 130292659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).