[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C18H17ClN2O3S — CID 16525232

IUPAC[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3S/c1-2-3-4-9-17(23)24-13-16(22)20-18-21(10-11-25-18)12-14-7-5-6-8-15(14)19/h2-11H,12-13H2,1H3/b3-2+,9-4+,20-18-
InChIKeyXIKQWVFLHDZKHN-HZAUZEHCSA-N
MW376.87 g/mol
LogP3.35
Rot. Bonds6

About [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16525232) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16525232
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3S/c1-2-3-4-9-17(23)24-13-16(22)20-18-21(10-11-25-18)12-14-7-5-6-8-15(14)19/h2-11H,12-13H2,1H3/b3-2+,9-4+,20-18-
InChIKeyXIKQWVFLHDZKHN-HZAUZEHCSA-N
XLogP3.35
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2517202
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703150
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414135
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2686917
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203125
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41118302
N-[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 46411211
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643911
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2497795
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24509115
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 16525232) is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)/N=c1\sccn1Cc1ccccc1Cl.
What is the InChIKey of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is XIKQWVFLHDZKHN-HZAUZEHCSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-2-3-4-9-17(23)24-13-16(22)20-18-21(10-11-25-18)12-14-7-5-6-8-15(14)19/h2-11H,12-13H2,1H3/b3-2+,9-4+,20-18-.
What are the key properties of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 376.87 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16525232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).