2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

C17H20N2O3S2 — CID 119183072

IUPAC2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCc1nc(CCNC(=O)c2ccccc2SC(C)C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S2/c1-3-15-19-12(10-23-15)8-9-18-16(20)13-6-4-5-7-14(13)24-11(2)17(21)22/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBHQYAPHGWFAUIG-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119183072) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119183072
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCc1nc(CCNC(=O)c2ccccc2SC(C)C(=O)O)cs1
InChIInChI=1S/C17H20N2O3S2/c1-3-15-19-12(10-23-15)8-9-18-16(20)13-6-4-5-7-14(13)24-11(2)17(21)22/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBHQYAPHGWFAUIG-UHFFFAOYSA-N
XLogP3.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-ethylsulfanyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 90572185
2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119186969
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119869551
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119869550
2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 122567185
2-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344742
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-hydroxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 162665630

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119183072) is 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is CCc1nc(CCNC(=O)c2ccccc2SC(C)C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is BHQYAPHGWFAUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-3-15-19-12(10-23-15)8-9-18-16(20)13-6-4-5-7-14(13)24-11(2)17(21)22/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 364.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119183072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).