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

C15H16FN5O5S2 — CID 161415854

IUPAC5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CNCC(=O)Cc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C15H16FN5O5S2/c16-11-4-10(2-1-8(11)3-9(22)5-19-6-12(17)18)28(25,26)21-14-13(15(23)24)20-7-27-14/h1-2,4,7,19,21H,3,5-6H2,(H3,17,18)(H,23,24)
InChIKeyVWBPJQFYKJNCKO-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.42
Rot. Bonds10

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

5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 161415854) has the molecular formula C15H16FN5O5S2 and a molecular weight of 429.46 g/mol. Its IUPAC name is 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID161415854
Molecular FormulaC15H16FN5O5S2
Molecular Weight429.46 g/mol
Exact Mass429.06
IUPAC Name5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CNCC(=O)Cc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C15H16FN5O5S2/c16-11-4-10(2-1-8(11)3-9(22)5-19-6-12(17)18)28(25,26)21-14-13(15(23)24)20-7-27-14/h1-2,4,7,19,21H,3,5-6H2,(H3,17,18)(H,23,24)
InChIKeyVWBPJQFYKJNCKO-UHFFFAOYSA-N
XLogP0.42
TPSA175.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422185
5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
5-[[4-(3-amino-2-oxopropyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161073831
5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567415
5-[[6-(2-oxopropyl)-3-pyridinyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 157431483
(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
CID 175347159
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-[[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
5-[(6-cyclohexyl-3-pyridinyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 158942457
5-[(2,6-dichlorophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86566877
5-[(2-methoxyphenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567094
5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 174190463

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 161415854) is 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is [H]/N=C(\N)CNCC(=O)Cc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VWBPJQFYKJNCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O5S2/c16-11-4-10(2-1-8(11)3-9(22)5-19-6-12(17)18)28(25,26)21-14-13(15(23)24)20-7-27-14/h1-2,4,7,19,21H,3,5-6H2,(H3,17,18)(H,23,24).
What are the key properties of 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 429.46 g/mol, XLogP of 0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161415854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).