2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C40H40N6O5S2 — CID 88858124

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2
InChIInChI=1S/C40H40N6O5S2/c47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44/h1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47)
InChIKeyNTBLAYVMMUJMAZ-UHFFFAOYSA-N
MW748.93 g/mol
LogP7.08
Rot. Bonds13

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 88858124) has the molecular formula C40H40N6O5S2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID88858124
Molecular FormulaC40H40N6O5S2
Molecular Weight748.93 g/mol
Exact Mass748.25
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2
InChIInChI=1S/C40H40N6O5S2/c47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44/h1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47)
InChIKeyNTBLAYVMMUJMAZ-UHFFFAOYSA-N
XLogP7.08
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 88858124) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NTBLAYVMMUJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5S2/c47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44/h1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 748.93 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 88858124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).