(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C22H15ClF3N3O3S — CID 42368181

IUPAC(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C1C[C@H](C(=O)NCc2cc(F)cc(F)c2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21
InChIInChI=1S/C22H15ClF3N3O3S/c23-14-2-1-3-15(26)18(14)21(32)29-22-28-16-6-11(7-17(30)19(16)33-22)20(31)27-9-10-4-12(24)8-13(25)5-10/h1-5,8,11H,6-7,9H2,(H,27,31)(H,28,29,32)/t11-/m1/s1
InChIKeyKHTUFXDEVVGNJI-LLVKDONJSA-N
MW493.89 g/mol
LogP4.53
Rot. Bonds5

About (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 42368181) has the molecular formula C22H15ClF3N3O3S and a molecular weight of 493.89 g/mol. Its IUPAC name is (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID42368181
Molecular FormulaC22H15ClF3N3O3S
Molecular Weight493.89 g/mol
Exact Mass493.05
IUPAC Name(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESO=C1C[C@H](C(=O)NCc2cc(F)cc(F)c2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21
InChIInChI=1S/C22H15ClF3N3O3S/c23-14-2-1-3-15(26)18(14)21(32)29-22-28-16-6-11(7-17(30)19(16)33-22)20(31)27-9-10-4-12(24)8-13(25)5-10/h1-5,8,11H,6-7,9H2,(H,27,31)(H,28,29,32)/t11-/m1/s1
InChIKeyKHTUFXDEVVGNJI-LLVKDONJSA-N
XLogP4.53
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

(5S)-2-[(2-chloro-6-fluorobenzoyl)amino]-7-oxo-N-[(2S)-1-thiophen-3-ylpropan-2-yl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42373254
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
2-chloro-6-fluoro-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108726723
N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-6-fluorobenzamide
CID 51152768
2-chloro-N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-6-fluorobenzamide
CID 93205844
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42321973

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 42368181) is (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is O=C1C[C@H](C(=O)NCc2cc(F)cc(F)c2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21.
What is the InChIKey of (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is KHTUFXDEVVGNJI-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3S/c23-14-2-1-3-15(26)18(14)21(32)29-22-28-16-6-11(7-17(30)19(16)33-22)20(31)27-9-10-4-12(24)8-13(25)5-10/h1-5,8,11H,6-7,9H2,(H,27,31)(H,28,29,32)/t11-/m1/s1.
What are the key properties of (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 493.89 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 42368181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).