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

C13H12FN5O5S2 — CID 137422099

IUPAC5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C13H12FN5O5S2/c14-7-3-6(1-2-8(7)18-10(20)4-9(15)16)26(23,24)19-12-11(13(21)22)17-5-25-12/h1-3,5,19H,4H2,(H3,15,16)(H,18,20)(H,21,22)
InChIKeyLCHGZCDNGFZRTI-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.05
Rot. Bonds7

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

5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422099) has the molecular formula C13H12FN5O5S2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422099
Molecular FormulaC13H12FN5O5S2
Molecular Weight401.40 g/mol
Exact Mass401.03
IUPAC Name5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILES[H]/N=C(\N)CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C13H12FN5O5S2/c14-7-3-6(1-2-8(7)18-10(20)4-9(15)16)26(23,24)19-12-11(13(21)22)17-5-25-12/h1-3,5,19H,4H2,(H3,15,16)(H,18,20)(H,21,22)
InChIKeyLCHGZCDNGFZRTI-UHFFFAOYSA-N
XLogP1.05
TPSA175.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.05
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137422099) is 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is [H]/N=C(\N)CC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LCHGZCDNGFZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O5S2/c14-7-3-6(1-2-8(7)18-10(20)4-9(15)16)26(23,24)19-12-11(13(21)22)17-5-25-12/h1-3,5,19H,4H2,(H3,15,16)(H,18,20)(H,21,22).
What are the key properties of 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).