propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate

C20H20N2O4S — CID 18932317

IUPACpropan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
SMILESCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1C(=O)OC(C)C
InChIInChI=1S/C20H20N2O4S/c1-12(2)26-20(24)15-10-14(8-9-16(15)21-13(3)23)25-11-19-22-17-6-4-5-7-18(17)27-19/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyQLKAOUZAHFXJKM-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.40
Rot. Bonds6

About propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate

propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate (PubChem CID 18932317) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
PubChem CID18932317
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namepropan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
SMILESCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1C(=O)OC(C)C
InChIInChI=1S/C20H20N2O4S/c1-12(2)26-20(24)15-10-14(8-9-16(15)21-13(3)23)25-11-19-22-17-6-4-5-7-18(17)27-19/h4-10,12H,11H2,1-3H3,(H,21,23)
InChIKeyQLKAOUZAHFXJKM-UHFFFAOYSA-N
XLogP4.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
propan-2-yl 5-acetamido-2-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932112
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7506157
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
N-[4-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-ethylphenyl]acetamide
CID 18932476
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 980457
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate?
The IUPAC name of propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate (CID 18932317) is propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate?
The canonical SMILES for propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate is CC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate?
The InChIKey is QLKAOUZAHFXJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12(2)26-20(24)15-10-14(8-9-16(15)21-13(3)23)25-11-19-22-17-6-4-5-7-18(17)27-19/h4-10,12H,11H2,1-3H3,(H,21,23).
What are the key properties of propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate?
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate has a molecular weight of 384.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate is sourced from PubChem (CID 18932317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).