methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate

C27H23N3O5S2 — CID 5130063

IUPACmethyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIInChI=1S/C27H23N3O5S2/c1-35-26(32)21-8-6-19(7-9-21)24-17-36-27(28-24)29-25(31)20-10-12-23(13-11-20)37(33,34)30-15-14-18-4-2-3-5-22(18)16-30/h2-13,17H,14-16H2,1H3,(H,28,29,31)
InChIKeyZEBMGVNYYPHDAE-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.60
Rot. Bonds6

About methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 5130063) has the molecular formula C27H23N3O5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate
PubChem CID5130063
Molecular FormulaC27H23N3O5S2
Molecular Weight533.63 g/mol
Exact Mass533.11
IUPAC Namemethyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIInChI=1S/C27H23N3O5S2/c1-35-26(32)21-8-6-19(7-9-21)24-17-36-27(28-24)29-25(31)20-10-12-23(13-11-20)37(33,34)30-15-14-18-4-2-3-5-22(18)16-30/h2-13,17H,14-16H2,1H3,(H,28,29,31)
InChIKeyZEBMGVNYYPHDAE-UHFFFAOYSA-N
XLogP4.60
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate (CID 5130063) is methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is ZEBMGVNYYPHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S2/c1-35-26(32)21-8-6-19(7-9-21)24-17-36-27(28-24)29-25(31)20-10-12-23(13-11-20)37(33,34)30-15-14-18-4-2-3-5-22(18)16-30/h2-13,17H,14-16H2,1H3,(H,28,29,31).
What are the key properties of methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 533.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 5130063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).