4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid

C19H15N3O3S — CID 135635538

IUPAC4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
SMILESO=C1CSC(c2ccc(C(=O)O)cc2)c2cnn(-c3ccccc3)c2N1
InChIInChI=1S/C19H15N3O3S/c23-16-11-26-17(12-6-8-13(9-7-12)19(24)25)15-10-20-22(18(15)21-16)14-4-2-1-3-5-14/h1-10,17H,11H2,(H,21,23)(H,24,25)
InChIKeyWXPGFZXGDKBFSD-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.35
Rot. Bonds3

About 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid

4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid (PubChem CID 135635538) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
PubChem CID135635538
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
SMILESO=C1CSC(c2ccc(C(=O)O)cc2)c2cnn(-c3ccccc3)c2N1
InChIInChI=1S/C19H15N3O3S/c23-16-11-26-17(12-6-8-13(9-7-12)19(24)25)15-10-20-22(18(15)21-16)14-4-2-1-3-5-14/h1-10,17H,11H2,(H,21,23)(H,24,25)
InChIKeyWXPGFZXGDKBFSD-UHFFFAOYSA-N
XLogP3.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The IUPAC name of 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid (CID 135635538) is 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid.
What is the SMILES notation for 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The canonical SMILES for 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid is O=C1CSC(c2ccc(C(=O)O)cc2)c2cnn(-c3ccccc3)c2N1.
What is the InChIKey of 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
The InChIKey is WXPGFZXGDKBFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-16-11-26-17(12-6-8-13(9-7-12)19(24)25)15-10-20-22(18(15)21-16)14-4-2-1-3-5-14/h1-10,17H,11H2,(H,21,23)(H,24,25).
What are the key properties of 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid?
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid is sourced from PubChem (CID 135635538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).