N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

C20H20FN3O4S — CID 10126989

IUPACN-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIInChI=1S/C20H20FN3O4S/c1-12(25)24(10-11-27-2)15-8-9-16(28-3)17-18(15)29-20(22-17)23-19(26)13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,23,26)
InChIKeyXNZCLYWXYVRFOT-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.70
Rot. Bonds7

About N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide

N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (PubChem CID 10126989) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
PubChem CID10126989
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide
SMILESCOCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIInChI=1S/C20H20FN3O4S/c1-12(25)24(10-11-27-2)15-8-9-16(28-3)17-18(15)29-20(22-17)23-19(26)13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,23,26)
InChIKeyXNZCLYWXYVRFOT-UHFFFAOYSA-N
XLogP3.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide (CID 10126989) is N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is COCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12.
What is the InChIKey of N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
The InChIKey is XNZCLYWXYVRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12(25)24(10-11-27-2)15-8-9-16(28-3)17-18(15)29-20(22-17)23-19(26)13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,23,26).
What are the key properties of N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide?
N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide has a molecular weight of 417.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[acetyl(2-methoxyethyl)amino]-4-methoxy-1,3-benzothiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 10126989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).