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

C29H34N4O2S2 — CID 90858715

IUPACethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1sc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)OCC
InChIInChI=1S/C29H34N4O2S2/c1-3-5-6-7-15-25-26(27(34)35-4-2)32-29(37-25)33-17-16-20-11-10-12-21(22(20)19-33)18-30-28-31-23-13-8-9-14-24(23)36-28/h8-14H,3-7,15-19H2,1-2H3,(H,30,31)
InChIKeyMGQGLDURUHAXKU-UHFFFAOYSA-N
MW534.75 g/mol
LogP7.23
Rot. Bonds11

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

ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate (PubChem CID 90858715) has the molecular formula C29H34N4O2S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate
PubChem CID90858715
Molecular FormulaC29H34N4O2S2
Molecular Weight534.75 g/mol
Exact Mass534.21
IUPAC Nameethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate
SMILESCCCCCCc1sc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)OCC
InChIInChI=1S/C29H34N4O2S2/c1-3-5-6-7-15-25-26(27(34)35-4-2)32-29(37-25)33-17-16-20-11-10-12-21(22(20)19-33)18-30-28-31-23-13-8-9-14-24(23)36-28/h8-14H,3-7,15-19H2,1-2H3,(H,30,31)
InChIKeyMGQGLDURUHAXKU-UHFFFAOYSA-N
XLogP7.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate (CID 90858715) is ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate is CCCCCCc1sc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate?
The InChIKey is MGQGLDURUHAXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S2/c1-3-5-6-7-15-25-26(27(34)35-4-2)32-29(37-25)33-17-16-20-11-10-12-21(22(20)19-33)18-30-28-31-23-13-8-9-14-24(23)36-28/h8-14H,3-7,15-19H2,1-2H3,(H,30,31).
What are the key properties of ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate?
ethyl 2-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate has a molecular weight of 534.75 g/mol, XLogP of 7.23, 11 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-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-hexyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90858715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).