N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

C33H29N3O4S — CID 166822304

IUPACN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCOCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C
InChIInChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37)
InChIKeyZLVUFZLYGPYMDU-UHFFFAOYSA-N
MW563.68 g/mol
LogP6.76
Rot. Bonds8

About N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166822304) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166822304
Molecular FormulaC33H29N3O4S
Molecular Weight563.68 g/mol
Exact Mass563.19
IUPAC NameN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCOCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C
InChIInChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37)
InChIKeyZLVUFZLYGPYMDU-UHFFFAOYSA-N
XLogP6.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166822304) is N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is COCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C.
What is the InChIKey of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is ZLVUFZLYGPYMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37).
What are the key properties of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).