[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C19H19FN6O4S — CID 154983301

IUPAC[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(=O)Nc1ncc(Cc2ccc(-n3cnn(CC(=CF)CNC(=O)O)c3=O)cc2)s1
InChIInChI=1S/C19H19FN6O4S/c1-12(27)24-17-21-9-16(31-17)6-13-2-4-15(5-3-13)25-11-23-26(19(25)30)10-14(7-20)8-22-18(28)29/h2-5,7,9,11,22H,6,8,10H2,1H3,(H,28,29)(H,21,24,27)
InChIKeyPOZVFYQCCXXWPH-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.16
Rot. Bonds8

About [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 154983301) has the molecular formula C19H19FN6O4S and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID154983301
Molecular FormulaC19H19FN6O4S
Molecular Weight446.46 g/mol
Exact Mass446.12
IUPAC Name[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCC(=O)Nc1ncc(Cc2ccc(-n3cnn(CC(=CF)CNC(=O)O)c3=O)cc2)s1
InChIInChI=1S/C19H19FN6O4S/c1-12(27)24-17-21-9-16(31-17)6-13-2-4-15(5-3-13)25-11-23-26(19(25)30)10-14(7-20)8-22-18(28)29/h2-5,7,9,11,22H,6,8,10H2,1H3,(H,28,29)(H,21,24,27)
InChIKeyPOZVFYQCCXXWPH-UHFFFAOYSA-N
XLogP2.16
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406453
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139513004
[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511043
[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511034
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
6-acetamido-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]hexanamide
CID 78843663
2-(2-oxopiperidin-1-yl)-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78869515
4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535692
4-ethyl-N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18876296
4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 27407172
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 24603739
tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 154983301) is [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is CC(=O)Nc1ncc(Cc2ccc(-n3cnn(CC(=CF)CNC(=O)O)c3=O)cc2)s1.
What is the InChIKey of [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is POZVFYQCCXXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O4S/c1-12(27)24-17-21-9-16(31-17)6-13-2-4-15(5-3-13)25-11-23-26(19(25)30)10-14(7-20)8-22-18(28)29/h2-5,7,9,11,22H,6,8,10H2,1H3,(H,28,29)(H,21,24,27).
What are the key properties of [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 446.46 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 154983301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).