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

C38H28N8O4S2 — CID 59447634

IUPAC5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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(OCc2ccc(-c3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)c1
InChIInChI=1S/C38H28N8O4S2/c1-40-31-30(44-45-34(31)39)24-7-4-8-25(18-24)50-20-21-12-14-23(15-13-21)33-32(36(48)49)42-38(52-33)46-17-16-22-6-5-9-26(27(22)19-46)35(47)43-37-41-28-10-2-3-11-29(28)51-37/h2-15,18H,16-17,19-20H2,(H,48,49)(H3,39,44,45)(H,41,43,47)
InChIKeyVISUCMCQZLOZAR-UHFFFAOYSA-N
MW724.83 g/mol
LogP8.04
Rot. Bonds9

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

5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59447634) has the molecular formula C38H28N8O4S2 and a molecular weight of 724.83 g/mol. Its IUPAC name is 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59447634
Molecular FormulaC38H28N8O4S2
Molecular Weight724.83 g/mol
Exact Mass724.17
IUPAC Name5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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(OCc2ccc(-c3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)c1
InChIInChI=1S/C38H28N8O4S2/c1-40-31-30(44-45-34(31)39)24-7-4-8-25(18-24)50-20-21-12-14-23(15-13-21)33-32(36(48)49)42-38(52-33)46-17-16-22-6-5-9-26(27(22)19-46)35(47)43-37-41-28-10-2-3-11-29(28)51-37/h2-15,18H,16-17,19-20H2,(H,48,49)(H3,39,44,45)(H,41,43,47)
InChIKeyVISUCMCQZLOZAR-UHFFFAOYSA-N
XLogP8.04
TPSA163.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 59447634) is 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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(OCc2ccc(-c3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)c1.
What is the InChIKey of 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VISUCMCQZLOZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N8O4S2/c1-40-31-30(44-45-34(31)39)24-7-4-8-25(18-24)50-20-21-12-14-23(15-13-21)33-32(36(48)49)42-38(52-33)46-17-16-22-6-5-9-26(27(22)19-46)35(47)43-37-41-28-10-2-3-11-29(28)51-37/h2-15,18H,16-17,19-20H2,(H,48,49)(H3,39,44,45)(H,41,43,47).
What are the key properties of 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid?
5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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 724.83 g/mol, XLogP of 8.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(3-amino-4-isocyano-1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-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 59447634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).