3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one

C14H12ClN3O2S — CID 155301332

IUPAC3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cscn2)CO1
InChIInChI=1S/C14H12ClN3O2S/c15-13-2-1-10(4-16-13)5-18(6-11-8-21-9-17-11)12-3-14(19)20-7-12/h1-4,8-9H,5-7H2
InChIKeyMCTQRGKITQJAJL-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.63
Rot. Bonds5

About 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one

3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one (PubChem CID 155301332) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
PubChem CID155301332
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cscn2)CO1
InChIInChI=1S/C14H12ClN3O2S/c15-13-2-1-10(4-16-13)5-18(6-11-8-21-9-17-11)12-3-14(19)20-7-12/h1-4,8-9H,5-7H2
InChIKeyMCTQRGKITQJAJL-UHFFFAOYSA-N
XLogP2.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.63
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-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one (CID 155301332) is 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(Cl)nc2)Cc2cscn2)CO1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one?
The InChIKey is MCTQRGKITQJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-13-2-1-10(4-16-13)5-18(6-11-8-21-9-17-11)12-3-14(19)20-7-12/h1-4,8-9H,5-7H2.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one?
3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one has a molecular weight of 321.79 g/mol, XLogP of 2.63, 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-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one is sourced from PubChem (CID 155301332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).