4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid

C25H23N5O4S — CID 58265711

IUPAC4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-n1nc(-c2ccc(C)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C25H23N5O4S/c1-4-34-20-11-15(24(32)33)7-10-19(20)30-22-17(21(29-30)16-6-5-13(2)26-12-16)8-9-18-23(22)35-25(28-18)27-14(3)31/h5-7,10-12H,4,8-9H2,1-3H3,(H,32,33)(H,27,28,31)
InChIKeyBWDHQUQLMOZFRJ-UHFFFAOYSA-N
MW489.56 g/mol
LogP4.52
Rot. Bonds6

About 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid

4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid (PubChem CID 58265711) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid
PubChem CID58265711
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-n1nc(-c2ccc(C)nc2)c2c1-c1sc(NC(C)=O)nc1CC2
InChIInChI=1S/C25H23N5O4S/c1-4-34-20-11-15(24(32)33)7-10-19(20)30-22-17(21(29-30)16-6-5-13(2)26-12-16)8-9-18-23(22)35-25(28-18)27-14(3)31/h5-7,10-12H,4,8-9H2,1-3H3,(H,32,33)(H,27,28,31)
InChIKeyBWDHQUQLMOZFRJ-UHFFFAOYSA-N
XLogP4.52
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid?
The IUPAC name of 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid (CID 58265711) is 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1-n1nc(-c2ccc(C)nc2)c2c1-c1sc(NC(C)=O)nc1CC2.
What is the InChIKey of 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid?
The InChIKey is BWDHQUQLMOZFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-4-34-20-11-15(24(32)33)7-10-19(20)30-22-17(21(29-30)16-6-5-13(2)26-12-16)8-9-18-23(22)35-25(28-18)27-14(3)31/h5-7,10-12H,4,8-9H2,1-3H3,(H,32,33)(H,27,28,31).
What are the key properties of 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid?
4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid has a molecular weight of 489.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-acetamido-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]-3-ethoxybenzoic acid is sourced from PubChem (CID 58265711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).