3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane

C18H18ClFN2O2S — CID 143542920

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
SMILESCC.Cc1c(OCc2nc3cc(Cl)ccc3s2)ccc(F)c1C(N)=O
InChIInChI=1S/C16H12ClFN2O2S.C2H6/c1-8-12(4-3-10(18)15(8)16(19)21)22-7-14-20-11-6-9(17)2-5-13(11)23-14;1-2/h2-6H,7H2,1H3,(H2,19,21);1-2H3
InChIKeyUZGGGMNNELFUII-UHFFFAOYSA-N
MW380.87 g/mol
LogP5.10
Rot. Bonds4

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane (PubChem CID 143542920) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
PubChem CID143542920
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
SMILESCC.Cc1c(OCc2nc3cc(Cl)ccc3s2)ccc(F)c1C(N)=O
InChIInChI=1S/C16H12ClFN2O2S.C2H6/c1-8-12(4-3-10(18)15(8)16(19)21)22-7-14-20-11-6-9(17)2-5-13(11)23-14;1-2/h2-6H,7H2,1H3,(H2,19,21);1-2H3
InChIKeyUZGGGMNNELFUII-UHFFFAOYSA-N
XLogP5.10
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane (CID 143542920) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane is CC.Cc1c(OCc2nc3cc(Cl)ccc3s2)ccc(F)c1C(N)=O.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane?
The InChIKey is UZGGGMNNELFUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S.C2H6/c1-8-12(4-3-10(18)15(8)16(19)21)22-7-14-20-11-6-9(17)2-5-13(11)23-14;1-2/h2-6H,7H2,1H3,(H2,19,21);1-2H3.
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane has a molecular weight of 380.87 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane is sourced from PubChem (CID 143542920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).