2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide

C24H23F3N4O4S2 — CID 162583005

IUPAC2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)/N=C1/C[C@H]1c1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C24H23F3N4O4S2/c1-4-35-20-11-15(24(25,26)27)7-10-17(20)21(32)28-19-12-18(19)14-5-8-16(9-6-14)37(33,34)31-23-30-29-22(36-23)13(2)3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)/b28-19-/t18-/m0/s1
InChIKeyPMVAIKFSIQCHDT-OOBLMIFLSA-N
MW552.60 g/mol
LogP5.65
Rot. Bonds8

About 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide

2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide (PubChem CID 162583005) has the molecular formula C24H23F3N4O4S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide
PubChem CID162583005
Molecular FormulaC24H23F3N4O4S2
Molecular Weight552.60 g/mol
Exact Mass552.11
IUPAC Name2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)/N=C1/C[C@H]1c1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1
InChIInChI=1S/C24H23F3N4O4S2/c1-4-35-20-11-15(24(25,26)27)7-10-17(20)21(32)28-19-12-18(19)14-5-8-16(9-6-14)37(33,34)31-23-30-29-22(36-23)13(2)3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)/b28-19-/t18-/m0/s1
InChIKeyPMVAIKFSIQCHDT-OOBLMIFLSA-N
XLogP5.65
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide (CID 162583005) is 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide is CCOc1cc(C(F)(F)F)ccc1C(=O)/N=C1/C[C@H]1c1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1.
What is the InChIKey of 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide?
The InChIKey is PMVAIKFSIQCHDT-OOBLMIFLSA-N. The full InChI is InChI=1S/C24H23F3N4O4S2/c1-4-35-20-11-15(24(25,26)27)7-10-17(20)21(32)28-19-12-18(19)14-5-8-16(9-6-14)37(33,34)31-23-30-29-22(36-23)13(2)3/h5-11,13,18H,4,12H2,1-3H3,(H,30,31)/b28-19-/t18-/m0/s1.
What are the key properties of 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide?
2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide has a molecular weight of 552.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2S)-2-[4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]cyclopropylidene]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).