[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid

C17H16FN5O4S2 — CID 91805137

IUPAC[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid
SMILESCOc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)O)cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyQIKWTPRHFJADGM-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.71
Rot. Bonds7

About [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid

[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid (PubChem CID 91805137) has the molecular formula C17H16FN5O4S2 and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid
PubChem CID91805137
Molecular FormulaC17H16FN5O4S2
Molecular Weight437.48 g/mol
Exact Mass437.06
IUPAC Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid
SMILESCOc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)O)cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyQIKWTPRHFJADGM-UHFFFAOYSA-N
XLogP2.71
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid?
The IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid (CID 91805137) is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid.
What is the SMILES notation for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid?
The canonical SMILES for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid is COc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)O)cn1.
What is the InChIKey of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid?
The InChIKey is QIKWTPRHFJADGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid?
[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid has a molecular weight of 437.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinic acid is sourced from PubChem (CID 91805137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).