N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

C18H18N2O3S2 — CID 2150776

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C18H18N2O3S2/c1-22-13-8-9-14(23-2)17-16(13)20-18(25-17)19-15(21)10-11-24-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,21)
InChIKeyHYDDZWIOIGHNIV-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.43
Rot. Bonds7

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 2150776) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID2150776
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C18H18N2O3S2/c1-22-13-8-9-14(23-2)17-16(13)20-18(25-17)19-15(21)10-11-24-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,21)
InChIKeyHYDDZWIOIGHNIV-UHFFFAOYSA-N
XLogP4.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 2150776) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is COc1ccc(OC)c2sc(NC(=O)CCSc3ccccc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is HYDDZWIOIGHNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-22-13-8-9-14(23-2)17-16(13)20-18(25-17)19-15(21)10-11-24-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 374.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2150776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).