methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

C12H14N2O3S — CID 4238139

IUPACmethyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)C=C1S/C(=N\C2CC2)N(C2CC2)C1=O
InChIInChI=1S/C12H14N2O3S/c1-17-10(15)6-9-11(16)14(8-4-5-8)12(18-9)13-7-2-3-7/h6-8H,2-5H2,1H3/b9-6?,13-12-
InChIKeyLQULIURHWVZGKA-VQFFRSIASA-N
MW266.32 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate

methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 4238139) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID4238139
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOC(=O)C=C1S/C(=N\C2CC2)N(C2CC2)C1=O
InChIInChI=1S/C12H14N2O3S/c1-17-10(15)6-9-11(16)14(8-4-5-8)12(18-9)13-7-2-3-7/h6-8H,2-5H2,1H3/b9-6?,13-12-
InChIKeyLQULIURHWVZGKA-VQFFRSIASA-N
XLogP1.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-cyclopropyl-2-(cyclopropylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518984
(E)-methyl 2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2(3H)-ylidene)acetate
CID 745469
methyl (2Z)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2(3H)-ylidene)ethanoate
CID 745470
[3-Methyl-2-[(e)-methylimino]-4-oxo-thiazolidin-(5z)-ylidene]-acetic acid methyl ester
CID 12704052
Methyl (z)-2-((e)-3-isobutyl-2-(isobutylimino)-4-oxothia zolidin-5-ylidene)acetate
CID 172677948
(Z)-methyl 2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2(3H)-ylidene)acetate
CID 659674
methyl (2E)-[(2Z)-3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-ylidene]ethanoate
CID 6249579
methyl (2Z)-2-(3-oxo-5,6,7,8-tetrahydrothiazolo[3,2-a][1,3]diazepin-2-ylidene)acetate
CID 6283170
2H-1,3-Thiazine-6-carboxylic acid, 3,4-dihydro-3-isopropyl-2-(isopropylimino)-4-oxo-, methyl ester
CID 622969
Methyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepin-2-ylidene)acetate
CID 340740
Methyl 2-(2-ethylimino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 1494929
Methyl 2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3604172

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate (CID 4238139) is methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is COC(=O)C=C1S/C(=N\C2CC2)N(C2CC2)C1=O.
What is the InChIKey of methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is LQULIURHWVZGKA-VQFFRSIASA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-10(15)6-9-11(16)14(8-4-5-8)12(18-9)13-7-2-3-7/h6-8H,2-5H2,1H3/b9-6?,13-12-.
What are the key properties of methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate?
methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 266.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclopropyl-2-cyclopropylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 4238139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).