3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide

C27H27N3O8S — CID 5213672

IUPAC3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3c2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O8S/c1-33-18-9-14(10-19(34-2)23(18)37-5)25(31)28-16-7-8-17-22(13-16)39-27(29-17)30-26(32)15-11-20(35-3)24(38-6)21(12-15)36-4/h7-13H,1-6H3,(H,28,31)(H,29,30,32)
InChIKeyWETCTROWNSYWHE-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.85
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide

3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 5213672) has the molecular formula C27H27N3O8S and a molecular weight of 553.59 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
PubChem CID5213672
Molecular FormulaC27H27N3O8S
Molecular Weight553.59 g/mol
Exact Mass553.15
IUPAC Name3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3c2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O8S/c1-33-18-9-14(10-19(34-2)23(18)37-5)25(31)28-16-7-8-17-22(13-16)39-27(29-17)30-26(32)15-11-20(35-3)24(38-6)21(12-15)36-4/h7-13H,1-6H3,(H,28,31)(H,29,30,32)
InChIKeyWETCTROWNSYWHE-UHFFFAOYSA-N
XLogP4.85
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[6-[(3,4,5-trimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325858
N-(2-acetamido-1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 5075468
N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 3476307
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364682
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
3,4,5-trimethoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]benzamide
CID 108763385
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide (CID 5213672) is 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide is COc1cc(C(=O)Nc2ccc3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is WETCTROWNSYWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8S/c1-33-18-9-14(10-19(34-2)23(18)37-5)25(31)28-16-7-8-17-22(13-16)39-27(29-17)30-26(32)15-11-20(35-3)24(38-6)21(12-15)36-4/h7-13H,1-6H3,(H,28,31)(H,29,30,32).
What are the key properties of 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide?
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 553.59 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 5213672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).