2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C35H30N6O4S3 — CID 46836304

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(C4=CSC5=NCCN45)cc3)s1)CC2
InChIInChI=1S/C35H30N6O4S3/c42-31(39-33-37-26-7-1-2-8-28(26)47-33)24-6-3-5-21-14-16-40(19-25(21)24)35-38-30(32(43)44)29(48-35)9-4-18-45-23-12-10-22(11-13-23)27-20-46-34-36-15-17-41(27)34/h1-3,5-8,10-13,20H,4,9,14-19H2,(H,43,44)(H,37,39,42)
InChIKeySNXLSEMYUMHRPB-UHFFFAOYSA-N
MW694.86 g/mol
LogP6.99
Rot. Bonds10

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836304) has the molecular formula C35H30N6O4S3 and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836304
Molecular FormulaC35H30N6O4S3
Molecular Weight694.86 g/mol
Exact Mass694.15
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(C4=CSC5=NCCN45)cc3)s1)CC2
InChIInChI=1S/C35H30N6O4S3/c42-31(39-33-37-26-7-1-2-8-28(26)47-33)24-6-3-5-21-14-16-40(19-25(21)24)35-38-30(32(43)44)29(48-35)9-4-18-45-23-12-10-22(11-13-23)27-20-46-34-36-15-17-41(27)34/h1-3,5-8,10-13,20H,4,9,14-19H2,(H,43,44)(H,37,39,42)
InChIKeySNXLSEMYUMHRPB-UHFFFAOYSA-N
XLogP6.99
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 56.99
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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 46836304) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(C4=CSC5=NCCN45)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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SNXLSEMYUMHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O4S3/c42-31(39-33-37-26-7-1-2-8-28(26)47-33)24-6-3-5-21-14-16-40(19-25(21)24)35-38-30(32(43)44)29(48-35)9-4-18-45-23-12-10-22(11-13-23)27-20-46-34-36-15-17-41(27)34/h1-3,5-8,10-13,20H,4,9,14-19H2,(H,43,44)(H,37,39,42).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 694.86 g/mol, XLogP of 6.99, 10 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-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).