N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide

C19H19N3O5S — CID 1120822

IUPACN-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5S/c1-10(23)20-19-22-13-6-5-12(9-16(13)28-19)21-18(24)11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9H,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyPNNUIPPOJJWXBX-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.53
Rot. Bonds6

About N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide

N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide (PubChem CID 1120822) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
PubChem CID1120822
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O5S/c1-10(23)20-19-22-13-6-5-12(9-16(13)28-19)21-18(24)11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9H,1-4H3,(H,21,24)(H,20,22,23)
InChIKeyPNNUIPPOJJWXBX-UHFFFAOYSA-N
XLogP3.53
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
N-(2-acetamido-1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 5075468
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753
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-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
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
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 1092938
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide (CID 1120822) is N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc3nc(NC(C)=O)sc3c2)cc(OC)c1OC.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is PNNUIPPOJJWXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10(23)20-19-22-13-6-5-12(9-16(13)28-19)21-18(24)11-7-14(25-2)17(27-4)15(8-11)26-3/h5-9H,1-4H3,(H,21,24)(H,20,22,23).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide?
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 401.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1120822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).