5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C13H13FN6O5S2 — CID 137422185

IUPAC5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19-13(23)17-4-9(15)16)27(24,25)20-11-10(12(21)22)18-5-26-11/h1-3,5,20H,4H2,(H3,15,16)(H,21,22)(H2,17,19,23)
InChIKeyVTDJKJCHVAVTDE-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.84
Rot. Bonds7

About 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422185) has the molecular formula C13H13FN6O5S2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422185
Molecular FormulaC13H13FN6O5S2
Molecular Weight416.42 g/mol
Exact Mass416.04
IUPAC Name5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19-13(23)17-4-9(15)16)27(24,25)20-11-10(12(21)22)18-5-26-11/h1-3,5,20H,4H2,(H3,15,16)(H,21,22)(H2,17,19,23)
InChIKeyVTDJKJCHVAVTDE-UHFFFAOYSA-N
XLogP0.84
TPSA187.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161415854
5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
CID 175347159
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
5-[[6-(2-oxopropyl)-3-pyridinyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 157431483
5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 150215753
5-[(2,6-dichlorophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86566877
5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 151116114
S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
CID 175903983
5-[(6-cyclohexyl-3-pyridinyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 158942457
tert-butyl 5-[[4-[(4-amino-4-iminobutanoyl)amino]-3-fluorophenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 137422189

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137422185) is 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is [H]/N=C(\N)CNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VTDJKJCHVAVTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19-13(23)17-4-9(15)16)27(24,25)20-11-10(12(21)22)18-5-26-11/h1-3,5,20H,4H2,(H3,15,16)(H,21,22)(H2,17,19,23).
What are the key properties of 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 0.84, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).