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

C12H12FN7O5S2 — CID 137422103

IUPAC5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC(N)=NNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C12H12FN7O5S2/c13-6-3-5(1-2-7(6)17-12(23)19-18-11(14)15)27(24,25)20-9-8(10(21)22)16-4-26-9/h1-4,20H,(H,21,22)(H4,14,15,18)(H2,17,19,23)
InChIKeyMKJFEYLYKGUJJM-UHFFFAOYSA-N
MW417.40 g/mol
LogP0.09
Rot. Bonds6

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

5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137422103) has the molecular formula C12H12FN7O5S2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137422103
Molecular FormulaC12H12FN7O5S2
Molecular Weight417.40 g/mol
Exact Mass417.03
IUPAC Name5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC(N)=NNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C12H12FN7O5S2/c13-6-3-5(1-2-7(6)17-12(23)19-18-11(14)15)27(24,25)20-9-8(10(21)22)16-4-26-9/h1-4,20H,(H,21,22)(H4,14,15,18)(H2,17,19,23)
InChIKeyMKJFEYLYKGUJJM-UHFFFAOYSA-N
XLogP0.09
TPSA201.89 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 50.09
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137422103) is 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is NC(N)=NNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MKJFEYLYKGUJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN7O5S2/c13-6-3-5(1-2-7(6)17-12(23)19-18-11(14)15)27(24,25)20-9-8(10(21)22)16-4-26-9/h1-4,20H,(H,21,22)(H4,14,15,18)(H2,17,19,23).
What are the key properties of 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.40 g/mol, XLogP of 0.09, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137422103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).