methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate

C22H22F3N3O4S — CID 5038460

IUPACmethyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(OC)c1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)13-8-9-16-17(11-13)33-20(26-16)28-21(19(30)32-4,22(23,24)25)27-18(29)14-6-5-7-15(10-14)31-3/h5-12H,1-4H3,(H,26,28)(H,27,29)
InChIKeyZVBJNBSLHFEGOW-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.70
Rot. Bonds7

About methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate

methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate (PubChem CID 5038460) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
PubChem CID5038460
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Namemethyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(OC)c1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F
InChIInChI=1S/C22H22F3N3O4S/c1-12(2)13-8-9-16-17(11-13)33-20(26-16)28-21(19(30)32-4,22(23,24)25)27-18(29)14-6-5-7-15(10-14)31-3/h5-12H,1-4H3,(H,26,28)(H,27,29)
InChIKeyZVBJNBSLHFEGOW-UHFFFAOYSA-N
XLogP4.70
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
methyl 2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5238902
methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 56697615
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 141404448
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-methoxybenzamide
CID 3390334
2-(3-methoxyphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19203932
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3584827
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate (CID 5038460) is methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate is COC(=O)C(NC(=O)c1cccc(OC)c1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
The InChIKey is ZVBJNBSLHFEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-12(2)13-8-9-16-17(11-13)33-20(26-16)28-21(19(30)32-4,22(23,24)25)27-18(29)14-6-5-7-15(10-14)31-3/h5-12H,1-4H3,(H,26,28)(H,27,29).
What are the key properties of methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate?
methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate has a molecular weight of 481.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate is sourced from PubChem (CID 5038460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).