2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

C16H18N2O3S2 — CID 119186969

IUPAC2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCc1cnc(CNC(=O)c2ccccc2SC(C)C(=O)O)s1
InChIInChI=1S/C16H18N2O3S2/c1-3-11-8-17-14(23-11)9-18-15(19)12-6-4-5-7-13(12)22-10(2)16(20)21/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKBXGRDGKNXGGGK-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.20
Rot. Bonds7

About 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119186969) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119186969
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCc1cnc(CNC(=O)c2ccccc2SC(C)C(=O)O)s1
InChIInChI=1S/C16H18N2O3S2/c1-3-11-8-17-14(23-11)9-18-15(19)12-6-4-5-7-13(12)22-10(2)16(20)21/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKBXGRDGKNXGGGK-UHFFFAOYSA-N
XLogP3.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 103709233
3-bromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylbenzamide
CID 113245129
2-(2-amino-2-oxoethoxy)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 119138842
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183072
2-amino-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-phenylacetamide
CID 103814835
5-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685818
(2S)-2-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-phenylacetic acid
CID 122038564
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 103718321
2,5-dibromo-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]thiophene-3-carboxamide
CID 103709212
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119186969) is 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is CCc1cnc(CNC(=O)c2ccccc2SC(C)C(=O)O)s1.
What is the InChIKey of 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is KBXGRDGKNXGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-3-11-8-17-14(23-11)9-18-15(19)12-6-4-5-7-13(12)22-10(2)16(20)21/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 350.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119186969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).