5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one

C12H13BrN2OS — CID 60747002

IUPAC5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCCCc1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-11-14-10(8-17-11)7-15-6-9(13)4-5-12(15)16/h4-6,8H,2-3,7H2,1H3
InChIKeyDAPFXEZSAYGWDZ-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.07
Rot. Bonds4

About 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one

5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one (PubChem CID 60747002) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
PubChem CID60747002
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one
SMILESCCCc1nc(Cn2cc(Br)ccc2=O)cs1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-11-14-10(8-17-11)7-15-6-9(13)4-5-12(15)16/h4-6,8H,2-3,7H2,1H3
InChIKeyDAPFXEZSAYGWDZ-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one (CID 60747002) is 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one is CCCc1nc(Cn2cc(Br)ccc2=O)cs1.
What is the InChIKey of 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
The InChIKey is DAPFXEZSAYGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-2-3-11-14-10(8-17-11)7-15-6-9(13)4-5-12(15)16/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one?
5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one has a molecular weight of 313.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyridin-2-one is sourced from PubChem (CID 60747002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).