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

C35H25N7O4S2 — CID 157049535

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(-c2ccc(OCC#Cc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)n[nH]c1C
InChIInChI=1S/C35H25N7O4S2/c1-20-29(36-2)30(41-40-20)22-12-14-23(15-13-22)46-18-6-11-28-31(33(44)45)38-35(48-28)42-17-16-21-7-5-8-24(25(21)19-42)32(43)39-34-37-26-9-3-4-10-27(26)47-34/h3-5,7-10,12-15H,16-19H2,1H3,(H,40,41)(H,44,45)(H,37,39,43)
InChIKeyFAMVAUVPBWTXDX-UHFFFAOYSA-N
MW671.76 g/mol
LogP6.95
Rot. Bonds7

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

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157049535) has the molecular formula C35H25N7O4S2 and a molecular weight of 671.76 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
PubChem CID157049535
Molecular FormulaC35H25N7O4S2
Molecular Weight671.76 g/mol
Exact Mass671.14
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid
SMILES[C-]#[N+]c1c(-c2ccc(OCC#Cc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)n[nH]c1C
InChIInChI=1S/C35H25N7O4S2/c1-20-29(36-2)30(41-40-20)22-12-14-23(15-13-22)46-18-6-11-28-31(33(44)45)38-35(48-28)42-17-16-21-7-5-8-24(25(21)19-42)32(43)39-34-37-26-9-3-4-10-27(26)47-34/h3-5,7-10,12-15H,16-19H2,1H3,(H,40,41)(H,44,45)(H,37,39,43)
InChIKeyFAMVAUVPBWTXDX-UHFFFAOYSA-N
XLogP6.95
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid (CID 157049535) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid is [C-]#[N+]c1c(-c2ccc(OCC#Cc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)n[nH]c1C.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FAMVAUVPBWTXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N7O4S2/c1-20-29(36-2)30(41-40-20)22-12-14-23(15-13-22)46-18-6-11-28-31(33(44)45)38-35(48-28)42-17-16-21-7-5-8-24(25(21)19-42)32(43)39-34-37-26-9-3-4-10-27(26)47-34/h3-5,7-10,12-15H,16-19H2,1H3,(H,40,41)(H,44,45)(H,37,39,43).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 671.76 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(4-isocyano-5-methyl-1H-pyrazol-3-yl)phenoxy]prop-1-ynyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157049535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).