5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid

C34H24N8O4S2 — CID 59447478

IUPAC5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(N)n[nH]c1-c1cccc(OCC#Cc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1
InChIInChI=1S/C34H24N8O4S2/c1-36-29-27(40-41-30(29)35)20-8-4-9-21(17-20)46-16-6-13-26-28(32(44)45)38-34(48-26)42-15-14-19-7-5-10-22(23(19)18-42)31(43)39-33-37-24-11-2-3-12-25(24)47-33/h2-5,7-12,17H,14-16,18H2,(H,44,45)(H3,35,40,41)(H,37,39,43)
InChIKeyBURGOMRDLMINPP-UHFFFAOYSA-N
MW672.75 g/mol
LogP6.22
Rot. Bonds7

About 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid

5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59447478) has the molecular formula C34H24N8O4S2 and a molecular weight of 672.75 g/mol. Its IUPAC name is 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59447478
Molecular FormulaC34H24N8O4S2
Molecular Weight672.75 g/mol
Exact Mass672.14
IUPAC Name5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(N)n[nH]c1-c1cccc(OCC#Cc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1
InChIInChI=1S/C34H24N8O4S2/c1-36-29-27(40-41-30(29)35)20-8-4-9-21(17-20)46-16-6-13-26-28(32(44)45)38-34(48-26)42-15-14-19-7-5-10-22(23(19)18-42)31(43)39-33-37-24-11-2-3-12-25(24)47-33/h2-5,7-12,17H,14-16,18H2,(H,44,45)(H3,35,40,41)(H,37,39,43)
InChIKeyBURGOMRDLMINPP-UHFFFAOYSA-N
XLogP6.22
TPSA163.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 59447478) is 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is [C-]#[N+]c1c(N)n[nH]c1-c1cccc(OCC#Cc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1.
What is the InChIKey of 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BURGOMRDLMINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N8O4S2/c1-36-29-27(40-41-30(29)35)20-8-4-9-21(17-20)46-16-6-13-26-28(32(44)45)38-34(48-26)42-15-14-19-7-5-10-22(23(19)18-42)31(43)39-33-37-24-11-2-3-12-25(24)47-33/h2-5,7-12,17H,14-16,18H2,(H,44,45)(H3,35,40,41)(H,37,39,43).
What are the key properties of 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 672.75 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]prop-1-ynyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).