1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C28H31ClF3N5O8S — CID 70136619

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CNC(=O)N(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H15ClF3NO7.C9H16N4OS/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h4-10H,3H2,1-2H3;1-5H3,(H,10,14)
InChIKeyBJIHUWKUBQVMBB-UHFFFAOYSA-N
MW690.10 g/mol
LogP6.78
Rot. Bonds8

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 70136619) has the molecular formula C28H31ClF3N5O8S and a molecular weight of 690.10 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID70136619
Molecular FormulaC28H31ClF3N5O8S
Molecular Weight690.10 g/mol
Exact Mass689.15
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CNC(=O)N(C)c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H15ClF3NO7.C9H16N4OS/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h4-10H,3H2,1-2H3;1-5H3,(H,10,14)
InChIKeyBJIHUWKUBQVMBB-UHFFFAOYSA-N
XLogP6.78
TPSA163.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.10
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;pyrazole-1-carboxamide
CID 118166522
(2-methoxy-2-oxo-1-phenylethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087542
[1-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]amino]-1-oxopropan-2-yl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 57205663
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88750935
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
(1-acetyloxy-2-chloroethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 21279356
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 70136619) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CNC(=O)N(C)c1nnc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is BJIHUWKUBQVMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO7.C9H16N4OS/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h4-10H,3H2,1-2H3;1-5H3,(H,10,14).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 690.10 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 70136619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).