methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate

C20H17FN2O3S2 — CID 60529725

IUPACmethyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN2O3S2/c1-12(19(25)26-2)28-17-6-4-3-5-15(17)18(24)23-20-22-16(11-27-20)13-7-9-14(21)10-8-13/h3-12H,1-2H3,(H,22,23,24)
InChIKeySAAXDRYRHCEAKS-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.86
Rot. Bonds6

About methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 60529725) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID60529725
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC Namemethyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C20H17FN2O3S2/c1-12(19(25)26-2)28-17-6-4-3-5-15(17)18(24)23-20-22-16(11-27-20)13-7-9-14(21)10-8-13/h3-12H,1-2H3,(H,22,23,24)
InChIKeySAAXDRYRHCEAKS-UHFFFAOYSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 868787
2-methylsulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41154127
2-methylsulfanyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8610272
2-ethylsulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7578632
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731
methyl 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 108798618
2-methoxy-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4530772
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 16592556
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8790721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate (CID 60529725) is methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is SAAXDRYRHCEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-12(19(25)26-2)28-17-6-4-3-5-15(17)18(24)23-20-22-16(11-27-20)13-7-9-14(21)10-8-13/h3-12H,1-2H3,(H,22,23,24).
What are the key properties of methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 416.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 60529725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).