2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide

C19H18FN3O4S2 — CID 2569739

IUPAC2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1
InChIInChI=1S/C19H18FN3O4S2/c1-12-21-17-5-2-13(10-18(17)28-12)22-19(24)15-11-14(3-4-16(15)20)29(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,24)
InChIKeyKODYSMMVLGLJMW-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.02
Rot. Bonds4

About 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide

2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 2569739) has the molecular formula C19H18FN3O4S2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
PubChem CID2569739
Molecular FormulaC19H18FN3O4S2
Molecular Weight435.50 g/mol
Exact Mass435.07
IUPAC Name2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1
InChIInChI=1S/C19H18FN3O4S2/c1-12-21-17-5-2-13(10-18(17)28-12)22-19(24)15-11-14(3-4-16(15)20)29(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,24)
InChIKeyKODYSMMVLGLJMW-UHFFFAOYSA-N
XLogP3.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide (CID 2569739) is 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide is Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2s1.
What is the InChIKey of 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KODYSMMVLGLJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S2/c1-12-21-17-5-2-13(10-18(17)28-12)22-19(24)15-11-14(3-4-16(15)20)29(25,26)23-6-8-27-9-7-23/h2-5,10-11H,6-9H2,1H3,(H,22,24).
What are the key properties of 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide?
2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 435.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2569739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).