[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate

C17H18ClN3O4S — CID 7197623

IUPAC[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-12(22)19-7-6-16(24)25-11-15(23)20-17-21(8-9-26-17)10-13-4-2-3-5-14(13)18/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,22)/b20-17-
InChIKeyIHCRKCSARMTILN-JZJYNLBNSA-N
MW395.87 g/mol
LogP1.75
Rot. Bonds7

About [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197623) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197623
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-12(22)19-7-6-16(24)25-11-15(23)20-17-21(8-9-26-17)10-13-4-2-3-5-14(13)18/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,22)/b20-17-
InChIKeyIHCRKCSARMTILN-JZJYNLBNSA-N
XLogP1.75
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate (CID 7197623) is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl.
What is the InChIKey of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is IHCRKCSARMTILN-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-12(22)19-7-6-16(24)25-11-15(23)20-17-21(8-9-26-17)10-13-4-2-3-5-14(13)18/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,22)/b20-17-.
What are the key properties of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate?
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 395.87 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).