5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole

C13H12FN6O5S2- — CID 137422182

IUPAC5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
SMILES[H]/N=C(\N)CN(C(N)=O)c1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F
InChIInChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19(13(17)23)4-9(15)16)20(27(24)25)11-10(12(21)22)18-5-26-11/h1-3,5H,4H2,(H3,15,16)(H2,17,23)(H,21,22)(H,24,25)/p-1
InChIKeyJOUDZYNPGGJJCL-UHFFFAOYSA-M
MW415.41 g/mol
LogP0.73
Rot. Bonds7

About 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole

5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole (PubChem CID 137422182) has the molecular formula C13H12FN6O5S2- and a molecular weight of 415.41 g/mol. Its IUPAC name is 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
PubChem CID137422182
Molecular FormulaC13H12FN6O5S2-
Molecular Weight415.41 g/mol
Exact Mass415.03
IUPAC Name5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
SMILES[H]/N=C(\N)CN(C(N)=O)c1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F
InChIInChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19(13(17)23)4-9(15)16)20(27(24)25)11-10(12(21)22)18-5-26-11/h1-3,5H,4H2,(H3,15,16)(H2,17,23)(H,21,22)(H,24,25)/p-1
InChIKeyJOUDZYNPGGJJCL-UHFFFAOYSA-M
XLogP0.73
TPSA189.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.73
H-Bond Donors ≤ 54
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-Difluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64628869
5-(2,3-Difluoro-phenylamino)-thiazole-4-carboxylic acid
CID 64628889
5-(3,5-Difluoro-phenylamino)-thiazole-4-carboxylic acid
CID 64629874
5-(3-Fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64631501
5-(4-Fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64631704
5-(2-Fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64631906
5-[(4-Acetamido-3-fluorophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 117741065
5-[4-[[2-[[amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole
CID 137422090
5-[[4-[[2-[[Amino-(cyanoamino)methylidene]amino]acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422092
5-[[4-[[2-(2-Amino-4,5-dihydroimidazol-1-yl)acetyl]amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422093
5-[[4-[(3-Amino-3-iminopropanoyl)amino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422099
5-[[4-[(Diaminomethylideneamino)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422103

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The IUPAC name of 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole (CID 137422182) is 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole.
What is the SMILES notation for 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The canonical SMILES for 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole is [H]/N=C(\N)CN(C(N)=O)c1ccc(N(c2scnc2C(=O)O)S(=O)[O-])cc1F.
What is the InChIKey of 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
The InChIKey is JOUDZYNPGGJJCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13FN6O5S2/c14-7-3-6(1-2-8(7)19(13(17)23)4-9(15)16)20(27(24)25)11-10(12(21)22)18-5-26-11/h1-3,5H,4H2,(H3,15,16)(H2,17,23)(H,21,22)(H,24,25)/p-1.
What are the key properties of 5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole?
5-[4-[(2-amino-2-iminoethyl)-carbamoylamino]-3-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole has a molecular weight of 415.41 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 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-fluoro-N-sulfinatoanilino]-4-carboxy-1,3-thiazole is sourced from PubChem (CID 137422182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).