4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid

C24H19N3O3S — CID 67847548

IUPAC4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)O)cc2)cc1)C1=C(C2=CC=C2)N2CCCN=C2S1
InChIInChI=1S/C24H19N3O3S/c28-22(21-20(17-3-1-4-17)27-14-2-13-25-24(27)31-21)26-19-11-9-16(10-12-19)15-5-7-18(8-6-15)23(29)30/h1,3-12H,2,13-14H2,(H,26,28)(H,29,30)
InChIKeyVTYBONUEQLVORJ-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.51
Rot. Bonds5

About 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid

4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 67847548) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid
PubChem CID67847548
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)O)cc2)cc1)C1=C(C2=CC=C2)N2CCCN=C2S1
InChIInChI=1S/C24H19N3O3S/c28-22(21-20(17-3-1-4-17)27-14-2-13-25-24(27)31-21)26-19-11-9-16(10-12-19)15-5-7-18(8-6-15)23(29)30/h1,3-12H,2,13-14H2,(H,26,28)(H,29,30)
InChIKeyVTYBONUEQLVORJ-UHFFFAOYSA-N
XLogP4.51
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid (CID 67847548) is 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid is O=C(Nc1ccc(-c2ccc(C(=O)O)cc2)cc1)C1=C(C2=CC=C2)N2CCCN=C2S1.
What is the InChIKey of 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid?
The InChIKey is VTYBONUEQLVORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c28-22(21-20(17-3-1-4-17)27-14-2-13-25-24(27)31-21)26-19-11-9-16(10-12-19)15-5-7-18(8-6-15)23(29)30/h1,3-12H,2,13-14H2,(H,26,28)(H,29,30).
What are the key properties of 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid?
4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 429.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(cyclobutadienyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 67847548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).