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3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one

C14H11Cl2N3O2S — CID 155301324

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cnc(Cl)s2)CO1
InChIInChI=1S/C14H11Cl2N3O2S/c15-12-2-1-9(4-17-12)6-19(10-3-13(20)21-8-10)7-11-5-18-14(16)22-11/h1-5H,6-8H2
InChIKeyOMSHAGWPAATPNY-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.29
Rot. Bonds5

About 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one (PubChem CID 155301324) has the molecular formula C14H11Cl2N3O2S and a molecular weight of 356.23 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
PubChem CID155301324
Molecular FormulaC14H11Cl2N3O2S
Molecular Weight356.23 g/mol
Exact Mass354.99
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cnc(Cl)s2)CO1
InChIInChI=1S/C14H11Cl2N3O2S/c15-12-2-1-9(4-17-12)6-19(10-3-13(20)21-8-10)7-11-5-18-14(16)22-11/h1-5H,6-8H2
InChIKeyOMSHAGWPAATPNY-UHFFFAOYSA-N
XLogP3.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one (CID 155301324) is 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cnc(Cl)s2)CO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one?
The InChIKey is OMSHAGWPAATPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2S/c15-12-2-1-9(4-17-12)6-19(10-3-13(20)21-8-10)7-11-5-18-14(16)22-11/h1-5H,6-8H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one has a molecular weight of 356.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 155301324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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