N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide

C24H22N2O4S — CID 979779

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4S/c1-28-19-12-17(13-20(29-2)22(19)30-3)23(27)25-14-15-8-10-16(11-9-15)24-26-18-6-4-5-7-21(18)31-24/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyZSYWSWNAVLCUEA-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.92
Rot. Bonds7

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 979779) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID979779
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22N2O4S/c1-28-19-12-17(13-20(29-2)22(19)30-3)23(27)25-14-15-8-10-16(11-9-15)24-26-18-6-4-5-7-21(18)31-24/h4-13H,14H2,1-3H3,(H,25,27)
InChIKeyZSYWSWNAVLCUEA-UHFFFAOYSA-N
XLogP4.92
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide (CID 979779) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZSYWSWNAVLCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-28-19-12-17(13-20(29-2)22(19)30-3)23(27)25-14-15-8-10-16(11-9-15)24-26-18-6-4-5-7-21(18)31-24/h4-13H,14H2,1-3H3,(H,25,27).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 979779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).