7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid

C23H22BrNO3S — CID 144746432

IUPAC7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid
SMILESCC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.O=CO
InChIInChI=1S/C22H20BrNOS.CH2O2/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18;2-1-3/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3;1H,(H,2,3)
InChIKeyNLTDNVUOEWNMRU-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.60
Rot. Bonds3

About 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid

7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid (PubChem CID 144746432) has the molecular formula C23H22BrNO3S and a molecular weight of 472.40 g/mol. Its IUPAC name is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid.

Molecular Properties

Compound Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid
PubChem CID144746432
Molecular FormulaC23H22BrNO3S
Molecular Weight472.40 g/mol
Exact Mass471.05
IUPAC Name7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid
SMILESCC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.O=CO
InChIInChI=1S/C22H20BrNOS.CH2O2/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18;2-1-3/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3;1H,(H,2,3)
InChIKeyNLTDNVUOEWNMRU-UHFFFAOYSA-N
XLogP5.60
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid?
The IUPAC name of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid (CID 144746432) is 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid.
What is the SMILES notation for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid?
The canonical SMILES for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid is CC1CSc2c(C3CC3)c(Cc3ccc(Br)c4ccccc34)cc(=O)n21.O=CO.
What is the InChIKey of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid?
The InChIKey is NLTDNVUOEWNMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNOS.CH2O2/c1-13-12-26-22-21(14-6-7-14)16(11-20(25)24(13)22)10-15-8-9-19(23)18-5-3-2-4-17(15)18;2-1-3/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3;1H,(H,2,3).
What are the key properties of 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid?
7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid has a molecular weight of 472.40 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromonaphthalen-1-yl)methyl]-8-cyclopropyl-3-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one;formic acid is sourced from PubChem (CID 144746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).