(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

C22H19ClFN3O3S2 — CID 42373254

IUPAC(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
SMILESC[C@@H](Cc1ccsc1)NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1
InChIInChI=1S/C22H19ClFN3O3S2/c1-11(7-12-5-6-31-10-12)25-20(29)13-8-16-19(17(28)9-13)32-22(26-16)27-21(30)18-14(23)3-2-4-15(18)24/h2-6,10-11,13H,7-9H2,1H3,(H,25,29)(H,26,27,30)/t11-,13-/m0/s1
InChIKeyZDNREWAUCOTMKO-AAEUAGOBSA-N
MW492.00 g/mol
LogP4.74
Rot. Bonds6

About (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

(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 (PubChem CID 42373254) has the molecular formula C22H19ClFN3O3S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42373254
Molecular FormulaC22H19ClFN3O3S2
Molecular Weight492.00 g/mol
Exact Mass491.05
IUPAC Name(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
SMILESC[C@@H](Cc1ccsc1)NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1
InChIInChI=1S/C22H19ClFN3O3S2/c1-11(7-12-5-6-31-10-12)25-20(29)13-8-16-19(17(28)9-13)32-22(26-16)27-21(30)18-14(23)3-2-4-15(18)24/h2-6,10-11,13H,7-9H2,1H3,(H,25,29)(H,26,27,30)/t11-,13-/m0/s1
InChIKeyZDNREWAUCOTMKO-AAEUAGOBSA-N
XLogP4.74
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
2-chloro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 62711700
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54952882
2,6-dichloro-N-(1-thiophen-3-ylpropan-2-yl)pyridine-4-carboxamide
CID 61150801
N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 126463738
2-chloro-6-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 52992615
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
N-(1-thiophen-3-ylpropan-2-yl)piperidine-3-carboxamide
CID 54954195
2-chloro-6-fluoro-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108726723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Cc1ccsc1)NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1.
What is the InChIKey of (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?
The InChIKey is ZDNREWAUCOTMKO-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S2/c1-11(7-12-5-6-31-10-12)25-20(29)13-8-16-19(17(28)9-13)32-22(26-16)27-21(30)18-14(23)3-2-4-15(18)24/h2-6,10-11,13H,7-9H2,1H3,(H,25,29)(H,26,27,30)/t11-,13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.00 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42373254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).