methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

C26H23N3O5S2 — CID 2152601

IUPACmethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C
InChIInChI=1S/C26H23N3O5S2/c1-28-22-12-9-19(25(31)34-2)15-23(22)35-26(28)27-24(30)18-7-10-21(11-8-18)36(32,33)29-14-13-17-5-3-4-6-20(17)16-29/h3-12,15H,13-14,16H2,1-2H3/b27-26-
InChIKeyOYPAXTGNXMZWLX-RQZHXJHFSA-N
MW521.62 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 2152601) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID2152601
Molecular FormulaC26H23N3O5S2
Molecular Weight521.62 g/mol
Exact Mass521.11
IUPAC Namemethyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C
InChIInChI=1S/C26H23N3O5S2/c1-28-22-12-9-19(25(31)34-2)15-23(22)35-26(28)27-24(30)18-7-10-21(11-8-18)36(32,33)29-14-13-17-5-3-4-6-20(17)16-29/h3-12,15H,13-14,16H2,1-2H3/b27-26-
InChIKeyOYPAXTGNXMZWLX-RQZHXJHFSA-N
XLogP3.51
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 2152601) is methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C.
What is the InChIKey of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is OYPAXTGNXMZWLX-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-28-22-12-9-19(25(31)34-2)15-23(22)35-26(28)27-24(30)18-7-10-21(11-8-18)36(32,33)29-14-13-17-5-3-4-6-20(17)16-29/h3-12,15H,13-14,16H2,1-2H3/b27-26-.
What are the key properties of methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2152601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).