N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide

C15H18N2O3S2 — CID 2448595

IUPACN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide
SMILESCCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1
InChIInChI=1S/C15H18N2O3S2/c1-4-20-10-5-6-11-12(7-10)22-15(16-11)21-8-13(18)17-14(19)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19)
InChIKeyQJSFSGAMPCEHMR-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide

N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide (PubChem CID 2448595) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide
PubChem CID2448595
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide
SMILESCCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1
InChIInChI=1S/C15H18N2O3S2/c1-4-20-10-5-6-11-12(7-10)22-15(16-11)21-8-13(18)17-14(19)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19)
InChIKeyQJSFSGAMPCEHMR-UHFFFAOYSA-N
XLogP3.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide (CID 2448595) is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide is CCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1.
What is the InChIKey of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide?
The InChIKey is QJSFSGAMPCEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-4-20-10-5-6-11-12(7-10)22-15(16-11)21-8-13(18)17-14(19)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19).
What are the key properties of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide?
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide has a molecular weight of 338.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-2-methylpropanamide is sourced from PubChem (CID 2448595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).