[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate

C17H15FN5O4S2- — CID 91185805

IUPAC[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate
SMILESCOc1ncc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-16-20-7-11(8-21-16)14(29(25)26)13-9-28-17(22-13)23-15(24)19-6-10-3-2-4-12(18)5-10/h2-5,7-9,14H,6H2,1H3,(H,25,26)(H2,19,22,23,24)/p-1
InChIKeyPUEOGAVREQJUKI-UHFFFAOYSA-M
MW436.47 g/mol
LogP2.37
Rot. Bonds7

About [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate

[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate (PubChem CID 91185805) has the molecular formula C17H15FN5O4S2- and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate
PubChem CID91185805
Molecular FormulaC17H15FN5O4S2-
Molecular Weight436.47 g/mol
Exact Mass436.06
IUPAC Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate
SMILESCOc1ncc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-16-20-7-11(8-21-16)14(29(25)26)13-9-28-17(22-13)23-15(24)19-6-10-3-2-4-12(18)5-10/h2-5,7-9,14H,6H2,1H3,(H,25,26)(H2,19,22,23,24)/p-1
InChIKeyPUEOGAVREQJUKI-UHFFFAOYSA-M
XLogP2.37
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate?
The IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate (CID 91185805) is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate.
What is the SMILES notation for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate?
The canonical SMILES for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate is COc1ncc(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]-(2-methoxypyrimidin-5-yl)methanesulfinate?
The InChIKey is PUEOGAVREQJUKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN5O4S2/c1-27-16-20-7-11(8-21-16)14(29(25)26)13-9-28-17(22-13)23-15(24)19-6-10-3-2-4-12(18)5-10/h2-5,7-9,14H,6H2,1H3,(H,25,26)(H2,19,22,23,24)/p-1.
What are the key properties of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate?
[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate has a molecular weight of 436.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate is sourced from PubChem (CID 91185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).