3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C17H20N2O2S2 — CID 18586290

IUPAC3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc(SCCC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H20N2O2S2/c1-21-12-6-8-13(9-7-12)22-11-10-16(20)19-17-18-14-4-2-3-5-15(14)23-17/h6-9H,2-5,10-11H2,1H3,(H,18,19,20)
InChIKeyYYLHODOBKLZYFS-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.15
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 18586290) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID18586290
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc(SCCC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H20N2O2S2/c1-21-12-6-8-13(9-7-12)22-11-10-16(20)19-17-18-14-4-2-3-5-15(14)23-17/h6-9H,2-5,10-11H2,1H3,(H,18,19,20)
InChIKeyYYLHODOBKLZYFS-UHFFFAOYSA-N
XLogP4.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 18586290) is 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is COc1ccc(SCCC(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is YYLHODOBKLZYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-21-12-6-8-13(9-7-12)22-11-10-16(20)19-17-18-14-4-2-3-5-15(14)23-17/h6-9H,2-5,10-11H2,1H3,(H,18,19,20).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 348.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 18586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).