methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C15H14N2O4S — CID 6186973

IUPACmethyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C/C(=O)Nc2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C15H14N2O4S/c1-9-3-5-10(6-4-9)16-12(18)8-13-17-15(20)11(22-13)7-14(19)21-2/h3-8H,1-2H3,(H,16,18)(H,17,20)/b11-7+,13-8+
InChIKeyKWDKDDCGCLZTOO-ZHSLHGDYSA-N
MW318.35 g/mol
LogP0.12
Rot. Bonds3

About methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 6186973) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID6186973
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Namemethyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C/C(=O)Nc2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C15H14N2O4S/c1-9-3-5-10(6-4-9)16-12(18)8-13-17-15(20)11(22-13)7-14(19)21-2/h3-8H,1-2H3,(H,16,18)(H,17,20)/b11-7+,13-8+
InChIKeyKWDKDDCGCLZTOO-ZHSLHGDYSA-N
XLogP0.12
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z)-2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 75458974
methyl 2-[2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 4136913
5-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(4-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
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1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
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N-(4-methylphenyl)acetamide
CID 7684
2-(4-methoxyanilino)-N-(4-methylphenyl)-2-oxoethanimine oxide
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methyl (Z)-3-(4-methoxyanilino)-3-(4-methylphenyl)prop-2-enoate
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(E)-N,3-bis(4-methylphenyl)prop-2-enamide;(4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
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(2Z,5Z)-5-[(4-methoxyphenyl)methylidene]-2-[2-(2-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 8832075
2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenyl-2-pyridin-1-ium-1-ylethanimidate
CID 154777894

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 6186973) is methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=c1/s/c(=C/C(=O)Nc2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KWDKDDCGCLZTOO-ZHSLHGDYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-9-3-5-10(6-4-9)16-12(18)8-13-17-15(20)11(22-13)7-14(19)21-2/h3-8H,1-2H3,(H,16,18)(H,17,20)/b11-7+,13-8+.
What are the key properties of methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 318.35 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2E)-2-[2-(4-methylanilino)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 6186973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).