[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid

C22H25ClFN5O6S — CID 175702943

IUPAC[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=N[C@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C22H25ClFN5O6S/c1-21(2,3)18-22(4,27-19(26-20(30)31)28(5)36(18,34)35)13-7-6-8-14(17(13)24)25-15-11-12(23)9-10-16(15)29(32)33/h6-11,18,25H,1-5H3,(H,26,27)(H,30,31)/t18?,22-/m1/s1
InChIKeyRAEZEAHRHRPLDD-LMNIDFBRSA-N
MW541.99 g/mol
LogP4.66
Rot. Bonds4

About [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid

[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid (PubChem CID 175702943) has the molecular formula C22H25ClFN5O6S and a molecular weight of 541.99 g/mol. Its IUPAC name is [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid
PubChem CID175702943
Molecular FormulaC22H25ClFN5O6S
Molecular Weight541.99 g/mol
Exact Mass541.12
IUPAC Name[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid
SMILESCN1C(NC(=O)O)=N[C@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C22H25ClFN5O6S/c1-21(2,3)18-22(4,27-19(26-20(30)31)28(5)36(18,34)35)13-7-6-8-14(17(13)24)25-15-11-12(23)9-10-16(15)29(32)33/h6-11,18,25H,1-5H3,(H,26,27)(H,30,31)/t18?,22-/m1/s1
InChIKeyRAEZEAHRHRPLDD-LMNIDFBRSA-N
XLogP4.66
TPSA154.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The IUPAC name of [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid (CID 175702943) is [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid.
What is the SMILES notation for [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The canonical SMILES for [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid is CN1C(NC(=O)O)=N[C@](C)(c2cccc(Nc3cc(Cl)ccc3[N+](=O)[O-])c2F)C(C(C)(C)C)S1(=O)=O.
What is the InChIKey of [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
The InChIKey is RAEZEAHRHRPLDD-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H25ClFN5O6S/c1-21(2,3)18-22(4,27-19(26-20(30)31)28(5)36(18,34)35)13-7-6-8-14(17(13)24)25-15-11-12(23)9-10-16(15)29(32)33/h6-11,18,25H,1-5H3,(H,26,27)(H,30,31)/t18?,22-/m1/s1.
What are the key properties of [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid?
[(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid has a molecular weight of 541.99 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6-tert-butyl-5-[3-(5-chloro-2-nitroanilino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamic acid is sourced from PubChem (CID 175702943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).