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

C30H26N4O3S2 — CID 90000048

IUPACethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1Cc1ccccc1
InChIInChI=1S/C30H26N4O3S2/c1-2-37-28(36)26-25(17-19-9-4-3-5-10-19)39-30(32-26)34-16-15-20-11-8-12-21(22(20)18-34)27(35)33-29-31-23-13-6-7-14-24(23)38-29/h3-14H,2,15-18H2,1H3,(H,31,33,35)
InChIKeyIWZKZYDNKPUHAE-UHFFFAOYSA-N
MW554.70 g/mol
LogP6.34
Rot. Bonds7

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

ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate (PubChem CID 90000048) has the molecular formula C30H26N4O3S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
PubChem CID90000048
Molecular FormulaC30H26N4O3S2
Molecular Weight554.70 g/mol
Exact Mass554.14
IUPAC Nameethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1Cc1ccccc1
InChIInChI=1S/C30H26N4O3S2/c1-2-37-28(36)26-25(17-19-9-4-3-5-10-19)39-30(32-26)34-16-15-20-11-8-12-21(22(20)18-34)27(35)33-29-31-23-13-6-7-14-24(23)38-29/h3-14H,2,15-18H2,1H3,(H,31,33,35)
InChIKeyIWZKZYDNKPUHAE-UHFFFAOYSA-N
XLogP6.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-benzyl-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-benzyl-1,3-thiazole-4-carboxylate (CID 90000048) is ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-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-benzyl-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-benzyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1Cc1ccccc1.
What is the InChIKey of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?
The InChIKey is IWZKZYDNKPUHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S2/c1-2-37-28(36)26-25(17-19-9-4-3-5-10-19)39-30(32-26)34-16-15-20-11-8-12-21(22(20)18-34)27(35)33-29-31-23-13-6-7-14-24(23)38-29/h3-14H,2,15-18H2,1H3,(H,31,33,35).
What are the key properties of ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate?
ethyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 6.34, 7 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-benzyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90000048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).