5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C11H10FN5O5S2 — CID 137428998

IUPAC5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C11H10FN5O5S2/c12-6-3-5(1-2-7(6)15-11(20)16-13)24(21,22)17-9-8(10(18)19)14-4-23-9/h1-4,17H,13H2,(H,18,19)(H2,15,16,20)
InChIKeyXHBYVOIXBYEPDH-UHFFFAOYSA-N
MW375.36 g/mol
LogP0.78
Rot. Bonds5

About 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137428998) has the molecular formula C11H10FN5O5S2 and a molecular weight of 375.36 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137428998
Molecular FormulaC11H10FN5O5S2
Molecular Weight375.36 g/mol
Exact Mass375.01
IUPAC Name5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F
InChIInChI=1S/C11H10FN5O5S2/c12-6-3-5(1-2-7(6)15-11(20)16-13)24(21,22)17-9-8(10(18)19)14-4-23-9/h1-4,17H,13H2,(H,18,19)(H2,15,16,20)
InChIKeyXHBYVOIXBYEPDH-UHFFFAOYSA-N
XLogP0.78
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(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-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161415854
5-[[4-(3-amino-2-oxopropyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161073831
5-[(2,6-dichlorophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86566877
5-[[6-(2-oxopropyl)-3-pyridinyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 157431483
S-[2-(diaminomethylideneamino)ethyl] N-[2-fluoro-4-(1,3-thiazol-5-ylsulfamoyl)phenyl]carbamothioate
CID 175903983
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-(5-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64629867
5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
CID 137436838
5-(3,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 64631095

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 137428998) is 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is NNC(=O)Nc1ccc(S(=O)(=O)Nc2scnc2C(=O)O)cc1F.
What is the InChIKey of 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHBYVOIXBYEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O5S2/c12-6-3-5(1-2-7(6)15-11(20)16-13)24(21,22)17-9-8(10(18)19)14-4-23-9/h1-4,17H,13H2,(H,18,19)(H2,15,16,20).
What are the key properties of 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 375.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137428998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).