2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid

C16H18ClN3O3S — CID 19743674

IUPAC2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid
SMILESCCCSc1ncc(C(=O)NCC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-2-7-24-16-19-8-13(15(23)18-9-14(21)22)20(16)10-11-5-3-4-6-12(11)17/h3-6,8H,2,7,9-10H2,1H3,(H,18,23)(H,21,22)
InChIKeyYDMBFBYWCCRMGI-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.90
Rot. Bonds8

About 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid

2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid (PubChem CID 19743674) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid
PubChem CID19743674
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid
SMILESCCCSc1ncc(C(=O)NCC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-2-7-24-16-19-8-13(15(23)18-9-14(21)22)20(16)10-11-5-3-4-6-12(11)17/h3-6,8H,2,7,9-10H2,1H3,(H,18,23)(H,21,22)
InChIKeyYDMBFBYWCCRMGI-UHFFFAOYSA-N
XLogP2.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid (CID 19743674) is 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid is CCCSc1ncc(C(=O)NCC(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid?
The InChIKey is YDMBFBYWCCRMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-2-7-24-16-19-8-13(15(23)18-9-14(21)22)20(16)10-11-5-3-4-6-12(11)17/h3-6,8H,2,7,9-10H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid?
2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid has a molecular weight of 367.86 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 19743674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).