2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid

C29H24N4O4S2 — CID 46836648

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccccc3)s1)CC2
InChIInChI=1S/C29H24N4O4S2/c34-26(32-28-30-22-11-4-5-12-23(22)38-28)20-10-6-7-18-13-15-33(17-21(18)20)29-31-25(27(35)36)24(39-29)14-16-37-19-8-2-1-3-9-19/h1-12H,13-17H2,(H,35,36)(H,30,32,34)
InChIKeyBRLWTVUGQTUPNI-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.89
Rot. Bonds8

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 46836648) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID46836648
Molecular FormulaC29H24N4O4S2
Molecular Weight556.67 g/mol
Exact Mass556.12
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccccc3)s1)CC2
InChIInChI=1S/C29H24N4O4S2/c34-26(32-28-30-22-11-4-5-12-23(22)38-28)20-10-6-7-18-13-15-33(17-21(18)20)29-31-25(27(35)36)24(39-29)14-16-37-19-8-2-1-3-9-19/h1-12H,13-17H2,(H,35,36)(H,30,32,34)
InChIKeyBRLWTVUGQTUPNI-UHFFFAOYSA-N
XLogP5.89
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid (CID 46836648) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccccc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BRLWTVUGQTUPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S2/c34-26(32-28-30-22-11-4-5-12-23(22)38-28)20-10-6-7-18-13-15-33(17-21(18)20)29-31-25(27(35)36)24(39-29)14-16-37-19-8-2-1-3-9-19/h1-12H,13-17H2,(H,35,36)(H,30,32,34).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-phenoxyethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).