ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

C26H25IN4O3S2 — CID 59447467

IUPACethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCI
InChIInChI=1S/C26H25IN4O3S2/c1-2-34-24(33)22-21(11-6-13-27)36-26(29-22)31-14-12-16-7-5-8-17(18(16)15-31)23(32)30-25-28-19-9-3-4-10-20(19)35-25/h3-5,7-10H,2,6,11-15H2,1H3,(H,28,30,32)
InChIKeyCONDHGDJAHQZIV-UHFFFAOYSA-N
MW632.55 g/mol
LogP6.11
Rot. Bonds8

About ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 59447467) has the molecular formula C26H25IN4O3S2 and a molecular weight of 632.55 g/mol. Its IUPAC name is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
PubChem CID59447467
Molecular FormulaC26H25IN4O3S2
Molecular Weight632.55 g/mol
Exact Mass632.04
IUPAC Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCI
InChIInChI=1S/C26H25IN4O3S2/c1-2-34-24(33)22-21(11-6-13-27)36-26(29-22)31-14-12-16-7-5-8-17(18(16)15-31)23(32)30-25-28-19-9-3-4-10-20(19)35-25/h3-5,7-10H,2,6,11-15H2,1H3,(H,28,30,32)
InChIKeyCONDHGDJAHQZIV-UHFFFAOYSA-N
XLogP6.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate (CID 59447467) is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCI.
What is the InChIKey of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is CONDHGDJAHQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN4O3S2/c1-2-34-24(33)22-21(11-6-13-27)36-26(29-22)31-14-12-16-7-5-8-17(18(16)15-31)23(32)30-25-28-19-9-3-4-10-20(19)35-25/h3-5,7-10H,2,6,11-15H2,1H3,(H,28,30,32).
What are the key properties of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate?
ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 632.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-iodopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59447467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).