methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate

C24H23F3N4O4S — CID 52934364

IUPACmethyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(C)C
InChIInChI=1S/C24H23F3N4O4S/c1-13(2)19(22(33)35-3)31-20(32)21-28-12-18(36-21)14-7-9-16(10-8-14)29-23(34)30-17-6-4-5-15(11-17)24(25,26)27/h4-13,19H,1-3H3,(H,31,32)(H2,29,30,34)
InChIKeyFJTBYJYLKFXVNW-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.40
Rot. Bonds7

About methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate

methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate (PubChem CID 52934364) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate
PubChem CID52934364
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Namemethyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(C)C
InChIInChI=1S/C24H23F3N4O4S/c1-13(2)19(22(33)35-3)31-20(32)21-28-12-18(36-21)14-7-9-16(10-8-14)29-23(34)30-17-6-4-5-15(11-17)24(25,26)27/h4-13,19H,1-3H3,(H,31,32)(H2,29,30,34)
InChIKeyFJTBYJYLKFXVNW-UHFFFAOYSA-N
XLogP5.40
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate (CID 52934364) is methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate is COC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate?
The InChIKey is FJTBYJYLKFXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-13(2)19(22(33)35-3)31-20(32)21-28-12-18(36-21)14-7-9-16(10-8-14)29-23(34)30-17-6-4-5-15(11-17)24(25,26)27/h4-13,19H,1-3H3,(H,31,32)(H2,29,30,34).
What are the key properties of methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate?
methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate has a molecular weight of 520.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoate is sourced from PubChem (CID 52934364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).