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

C27H27IN4O3S2 — CID 59447633

IUPACethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCCI
InChIInChI=1S/C27H27IN4O3S2/c1-2-35-25(34)23-22(12-5-6-14-28)37-27(30-23)32-15-13-17-8-7-9-18(19(17)16-32)24(33)31-26-29-20-10-3-4-11-21(20)36-26/h3-4,7-11H,2,5-6,12-16H2,1H3,(H,29,31,33)
InChIKeyHAYRMDFLADVUGU-UHFFFAOYSA-N
MW646.58 g/mol
LogP6.50
Rot. Bonds9

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

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate (PubChem CID 59447633) has the molecular formula C27H27IN4O3S2 and a molecular weight of 646.58 g/mol. Its IUPAC name is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate
PubChem CID59447633
Molecular FormulaC27H27IN4O3S2
Molecular Weight646.58 g/mol
Exact Mass646.06
IUPAC Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCCI
InChIInChI=1S/C27H27IN4O3S2/c1-2-35-25(34)23-22(12-5-6-14-28)37-27(30-23)32-15-13-17-8-7-9-18(19(17)16-32)24(33)31-26-29-20-10-3-4-11-21(20)36-26/h3-4,7-11H,2,5-6,12-16H2,1H3,(H,29,31,33)
InChIKeyHAYRMDFLADVUGU-UHFFFAOYSA-N
XLogP6.50
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-iodobutyl)-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-(4-iodobutyl)-1,3-thiazole-4-carboxylate (CID 59447633) is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-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-(4-iodobutyl)-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-(4-iodobutyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCCI.
What is the InChIKey of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate?
The InChIKey is HAYRMDFLADVUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN4O3S2/c1-2-35-25(34)23-22(12-5-6-14-28)37-27(30-23)32-15-13-17-8-7-9-18(19(17)16-32)24(33)31-26-29-20-10-3-4-11-21(20)36-26/h3-4,7-11H,2,5-6,12-16H2,1H3,(H,29,31,33).
What are the key properties of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate?
ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-iodobutyl)-1,3-thiazole-4-carboxylate has a molecular weight of 646.58 g/mol, XLogP of 6.50, 9 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-(4-iodobutyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59447633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).