N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

C24H26N2O4S — CID 60596798

IUPACN-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nc3c(s2)CC(c2ccccc2)CC3)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4S/c1-28-19-11-15(12-20(29-2)23(19)30-3)13-22(27)26-24-25-18-10-9-17(14-21(18)31-24)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,25,26,27)
InChIKeyFYMQRQCVTGMTHW-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.62
Rot. Bonds7

About N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 60596798) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID60596798
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2nc3c(s2)CC(c2ccccc2)CC3)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4S/c1-28-19-11-15(12-20(29-2)23(19)30-3)13-22(27)26-24-25-18-10-9-17(14-21(18)31-24)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,25,26,27)
InChIKeyFYMQRQCVTGMTHW-UHFFFAOYSA-N
XLogP4.62
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 60596798) is N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2nc3c(s2)CC(c2ccccc2)CC3)cc(OC)c1OC.
What is the InChIKey of N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is FYMQRQCVTGMTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-28-19-11-15(12-20(29-2)23(19)30-3)13-22(27)26-24-25-18-10-9-17(14-21(18)31-24)16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide?
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 60596798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).