(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide

C20H23ClFN3O3S — CID 167519240

IUPAC(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide
SMILESCc1ccc(F)c(C(C)[C@@H](C(=O)NN)N2CCc3ccc(Cl)cc3S2(=O)=O)c1C
InChIInChI=1S/C20H23ClFN3O3S/c1-11-4-7-16(22)18(12(11)2)13(3)19(20(26)24-23)25-9-8-14-5-6-15(21)10-17(14)29(25,27)28/h4-7,10,13,19H,8-9,23H2,1-3H3,(H,24,26)/t13?,19-/m0/s1
InChIKeyVWODUEILVDTXSJ-YFKXAPIDSA-N
MW439.94 g/mol
LogP2.80
Rot. Bonds4

About (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide

(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide (PubChem CID 167519240) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide.

Molecular Properties

Compound Name(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide
PubChem CID167519240
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide
SMILESCc1ccc(F)c(C(C)[C@@H](C(=O)NN)N2CCc3ccc(Cl)cc3S2(=O)=O)c1C
InChIInChI=1S/C20H23ClFN3O3S/c1-11-4-7-16(22)18(12(11)2)13(3)19(20(26)24-23)25-9-8-14-5-6-15(21)10-17(14)29(25,27)28/h4-7,10,13,19H,8-9,23H2,1-3H3,(H,24,26)/t13?,19-/m0/s1
InChIKeyVWODUEILVDTXSJ-YFKXAPIDSA-N
XLogP2.80
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096767
methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096585
(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide
CID 171096577
(2S)-2-[7-chloro-6-(2-hydroxypropan-2-yl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-3-(6-fluoro-2,3-dimethylphenyl)butanoic acid
CID 171096382
5-chloro-2-[[3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 155284348
5-chloro-2-[[(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 142600999
CID 171096400
CID 171096400
5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096713
6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
CID 171096639
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylic acid
CID 146223512
2-amino-3-(6-fluoro-2,3-dimethylphenyl)-3-hydroxypropanoic acid
CID 138520335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide?
The IUPAC name of (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide (CID 167519240) is (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide.
What is the SMILES notation for (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide?
The canonical SMILES for (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide is Cc1ccc(F)c(C(C)[C@@H](C(=O)NN)N2CCc3ccc(Cl)cc3S2(=O)=O)c1C.
What is the InChIKey of (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide?
The InChIKey is VWODUEILVDTXSJ-YFKXAPIDSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-11-4-7-16(22)18(12(11)2)13(3)19(20(26)24-23)25-9-8-14-5-6-15(21)10-17(14)29(25,27)28/h4-7,10,13,19H,8-9,23H2,1-3H3,(H,24,26)/t13?,19-/m0/s1.
What are the key properties of (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide?
(2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide has a molecular weight of 439.94 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-chloro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanehydrazide is sourced from PubChem (CID 167519240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).