[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate

C17H14FN4O3S2- — CID 91521587

IUPAC[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate
SMILESO=C(NCc1cccc(F)c1)Nc1nc(C(c2cccnc2)S(=O)[O-])cs1
InChIInChI=1S/C17H15FN4O3S2/c18-13-5-1-3-11(7-13)8-20-16(23)22-17-21-14(10-26-17)15(27(24)25)12-4-2-6-19-9-12/h1-7,9-10,15H,8H2,(H,24,25)(H2,20,21,22,23)/p-1
InChIKeyKUCFWDBDZCTFSI-UHFFFAOYSA-M
MW405.46 g/mol
LogP2.97
Rot. Bonds6

About [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate

[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate (PubChem CID 91521587) has the molecular formula C17H14FN4O3S2- and a molecular weight of 405.46 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate
PubChem CID91521587
Molecular FormulaC17H14FN4O3S2-
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate
SMILESO=C(NCc1cccc(F)c1)Nc1nc(C(c2cccnc2)S(=O)[O-])cs1
InChIInChI=1S/C17H15FN4O3S2/c18-13-5-1-3-11(7-13)8-20-16(23)22-17-21-14(10-26-17)15(27(24)25)12-4-2-6-19-9-12/h1-7,9-10,15H,8H2,(H,24,25)(H2,20,21,22,23)/p-1
InChIKeyKUCFWDBDZCTFSI-UHFFFAOYSA-M
XLogP2.97
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Stf-62247
CID 704473
(4-Phenyl-thiazol-2-yl)-pyridin-2-yl-amine
CID 750531
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
N-(2-ethylphenyl)-4-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 746667
7-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 9996476
6-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10359005
5-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10381720
3-[4-(Pyridin-4-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10403012
3-[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10425386
N-(4-Fluorophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 667583
(5-Methyl-pyridin-2-yl)-(4-phenyl-thiazol-2-yl)-amine
CID 972993

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate?
The IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate (CID 91521587) is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate.
What is the SMILES notation for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate?
The canonical SMILES for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate is O=C(NCc1cccc(F)c1)Nc1nc(C(c2cccnc2)S(=O)[O-])cs1.
What is the InChIKey of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate?
The InChIKey is KUCFWDBDZCTFSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15FN4O3S2/c18-13-5-1-3-11(7-13)8-20-16(23)22-17-21-14(10-26-17)15(27(24)25)12-4-2-6-19-9-12/h1-7,9-10,15H,8H2,(H,24,25)(H2,20,21,22,23)/p-1.
What are the key properties of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate?
[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate has a molecular weight of 405.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate is sourced from PubChem (CID 91521587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).