methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

C18H17F4N3O3S — CID 171981839

IUPACmethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-8-11(19)9-7-10)25-16-23-12-4-2-3-5-13(12)29-16/h6-9H,2-5H2,1H3,(H,23,25)(H,24,26)
InChIKeyGCVVJLBTBFFMPH-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.43
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate

methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (PubChem CID 171981839) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
PubChem CID171981839
Molecular FormulaC18H17F4N3O3S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC Namemethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIInChI=1S/C18H17F4N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-8-11(19)9-7-10)25-16-23-12-4-2-3-5-13(12)29-16/h6-9H,2-5H2,1H3,(H,23,25)(H,24,26)
InChIKeyGCVVJLBTBFFMPH-UHFFFAOYSA-N
XLogP3.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 5092630
methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
CID 7300840
4-N-tert-butyl-1-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzene-1,4-dicarboxamide
CID 48850842
N-[1,1,1,3,3,3-hexafluoro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]acetamide
CID 4271203
4-tert-butyl-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 3595429
methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 56697615
4-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3715134
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
5-fluoro-2-hydroxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 79883380
1-(4-methoxyphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110825733

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate (CID 171981839) is methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is COC(=O)C(NC(=O)c1ccc(F)cc1)(Nc1nc2c(s1)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
The InChIKey is GCVVJLBTBFFMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c1-28-15(27)17(18(20,21)22,24-14(26)10-6-8-11(19)9-7-10)25-16-23-12-4-2-3-5-13(12)29-16/h6-9H,2-5H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate?
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate has a molecular weight of 431.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate is sourced from PubChem (CID 171981839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).