N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

C20H21N3O3S — CID 3602637

IUPACN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H21N3O3S/c1-13-5-4-6-15(11-13)19(25)22-20-23(9-10-26-3)17-8-7-16(21-14(2)24)12-18(17)27-20/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)/b22-20-
InChIKeyDZEZVHCHCUSVCU-XDOYNYLZSA-N
MW383.47 g/mol
LogP3.36
Rot. Bonds5

About N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (PubChem CID 3602637) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
PubChem CID3602637
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C20H21N3O3S/c1-13-5-4-6-15(11-13)19(25)22-20-23(9-10-26-3)17-8-7-16(21-14(2)24)12-18(17)27-20/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)/b22-20-
InChIKeyDZEZVHCHCUSVCU-XDOYNYLZSA-N
XLogP3.36
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (CID 3602637) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is COCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The InChIKey is DZEZVHCHCUSVCU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-5-4-6-15(11-13)19(25)22-20-23(9-10-26-3)17-8-7-16(21-14(2)24)12-18(17)27-20/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)/b22-20-.
What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide has a molecular weight of 383.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is sourced from PubChem (CID 3602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).