tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate

C19H22F3N3O5S2 — CID 11454701

IUPACtert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
SMILESCc1nc(NC(=O)NCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S2/c1-10-15(11-6-7-13(32(5,28)29)12(8-11)19(20,21)22)31-17(24-10)25-16(27)23-9-14(26)30-18(2,3)4/h6-8H,9H2,1-5H3,(H2,23,24,25,27)
InChIKeyUQBJJLQHUSELCK-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate

tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate (PubChem CID 11454701) has the molecular formula C19H22F3N3O5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
PubChem CID11454701
Molecular FormulaC19H22F3N3O5S2
Molecular Weight493.53 g/mol
Exact Mass493.10
IUPAC Nametert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
SMILESCc1nc(NC(=O)NCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O5S2/c1-10-15(11-6-7-13(32(5,28)29)12(8-11)19(20,21)22)31-17(24-10)25-16(27)23-9-14(26)30-18(2,3)4/h6-8H,9H2,1-5H3,(H2,23,24,25,27)
InChIKeyUQBJJLQHUSELCK-UHFFFAOYSA-N
XLogP4.00
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate (CID 11454701) is tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate is Cc1nc(NC(=O)NCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate?
The InChIKey is UQBJJLQHUSELCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S2/c1-10-15(11-6-7-13(32(5,28)29)12(8-11)19(20,21)22)31-17(24-10)25-16(27)23-9-14(26)30-18(2,3)4/h6-8H,9H2,1-5H3,(H2,23,24,25,27).
What are the key properties of tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate?
tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate has a molecular weight of 493.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 11454701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).