(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate

C15H12F4N4O7S2 — CID 175347159

IUPAC(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESNCCOC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)OC(=O)C(F)(F)F)cc1F
InChIInChI=1S/C15H12F4N4O7S2/c16-8-5-7(1-2-9(8)22-14(26)29-4-3-20)32(27,28)23-11-10(21-6-31-11)12(24)30-13(25)15(17,18)19/h1-2,5-6,23H,3-4,20H2,(H,22,26)
InChIKeyZVCATPTXDVQKAW-UHFFFAOYSA-N
MW500.41 g/mol
LogP1.84
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate

(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 175347159) has the molecular formula C15H12F4N4O7S2 and a molecular weight of 500.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
PubChem CID175347159
Molecular FormulaC15H12F4N4O7S2
Molecular Weight500.41 g/mol
Exact Mass500.01
IUPAC Name(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESNCCOC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)OC(=O)C(F)(F)F)cc1F
InChIInChI=1S/C15H12F4N4O7S2/c16-8-5-7(1-2-9(8)22-14(26)29-4-3-20)32(27,28)23-11-10(21-6-31-11)12(24)30-13(25)15(17,18)19/h1-2,5-6,23H,3-4,20H2,(H,22,26)
InChIKeyZVCATPTXDVQKAW-UHFFFAOYSA-N
XLogP1.84
TPSA166.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422185
5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161415854
5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567415
5-[[4-(3-amino-2-oxopropyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161073831
S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
CID 175903983
(2R)-3,3,3-trifluoro-N-[2-fluoro-4-[(4-hydroxyphenyl)sulfamoyl]phenyl]-2-hydroxy-2-methylpropanamide
CID 20610356
tert-butyl 5-[[4-(3-chloropropanoylamino)-3-fluorophenyl]sulfonyl-methylphosphanylamino]-1,3-thiazole-4-carboxylate
CID 155244915
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
2-(ethylamino)ethyl N-(2,4-difluorophenyl)carbamate
CID 79337416
2-(2-chloroethoxy)ethyl N-(2,4-difluorophenyl)carbamate
CID 113360062
N-(4-tert-butylsulfonyl-2-fluorophenyl)acetamide
CID 20680888

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate (CID 175347159) is (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate is NCCOC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)OC(=O)C(F)(F)F)cc1F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZVCATPTXDVQKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O7S2/c16-8-5-7(1-2-9(8)22-14(26)29-4-3-20)32(27,28)23-11-10(21-6-31-11)12(24)30-13(25)15(17,18)19/h1-2,5-6,23H,3-4,20H2,(H,22,26).
What are the key properties of (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 500.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175347159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).