sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

C22H21FN3NaO3S — CID 141330789

IUPACsodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCC(C)(CCc1ncc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)s1)C(=O)[O-].[Na+]
InChIInChI=1S/C22H22FN3O3S.Na/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23;/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29);/q;+1/p-1
InChIKeyJEFLNEZUFGJZTQ-UHFFFAOYSA-M
MW449.48 g/mol
LogP1.31
Rot. Bonds7

About sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 141330789) has the molecular formula C22H21FN3NaO3S and a molecular weight of 449.48 g/mol. Its IUPAC name is sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namesodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
PubChem CID141330789
Molecular FormulaC22H21FN3NaO3S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Namesodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCC(C)(CCc1ncc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)s1)C(=O)[O-].[Na+]
InChIInChI=1S/C22H22FN3O3S.Na/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23;/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29);/q;+1/p-1
InChIKeyJEFLNEZUFGJZTQ-UHFFFAOYSA-M
XLogP1.31
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 56929714
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 66610504
1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
CID 56929615
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 87074695
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
2-methyl-2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoic acid
CID 66609480
N-(4-tert-butylphenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954690
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
2-[4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]acetic acid
CID 66610758

Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (CID 141330789) is sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is CC(C)(CCc1ncc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)s1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is JEFLNEZUFGJZTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FN3O3S.Na/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23;/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29);/q;+1/p-1.
What are the key properties of sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 449.48 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 141330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).