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

C20H17ClN2O4S — CID 7703150

IUPAC[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-26-16-7-4-6-14(11-16)19(25)27-13-18(24)22-20-23(9-10-28-20)12-15-5-2-3-8-17(15)21/h2-11H,12-13H2,1H3/b22-20-
InChIKeyYWSQGQICNJWMCW-XDOYNYLZSA-N
MW416.89 g/mol
LogP3.54
Rot. Bonds6

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

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7703150) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID7703150
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN2O4S/c1-26-16-7-4-6-14(11-16)19(25)27-13-18(24)22-20-23(9-10-28-20)12-15-5-2-3-8-17(15)21/h2-11H,12-13H2,1H3/b22-20-
InChIKeyYWSQGQICNJWMCW-XDOYNYLZSA-N
XLogP3.54
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414135
[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] (2E,4E)-hexa-2,4-dienoate
CID 16525232
[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
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(4-nitrophenoxy)acetamide
CID 7434085
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55386735
N-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-methoxybenzamide
CID 52949168
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
[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
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250
N-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24509115

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate (CID 7703150) is [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)/N=c2\sccn2Cc2ccccc2Cl)c1.
What is the InChIKey of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is YWSQGQICNJWMCW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-26-16-7-4-6-14(11-16)19(25)27-13-18(24)22-20-23(9-10-28-20)12-15-5-2-3-8-17(15)21/h2-11H,12-13H2,1H3/b22-20-.
What are the key properties of [2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate?
[2-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 416.89 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 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-methoxybenzoate is sourced from PubChem (CID 7703150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).