methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C14H22N2O3S — CID 172677948

IUPACmethyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\CC(C)C)N(CC(C)C)C1=O
InChIInChI=1S/C14H22N2O3S/c1-9(2)7-15-14-16(8-10(3)4)13(18)11(20-14)6-12(17)19-5/h6,9-10H,7-8H2,1-5H3/b11-6-,15-14-
InChIKeySYQVQTFHPCFQJB-VPCSQCHNSA-N
MW298.41 g/mol
LogP2.29
Rot. Bonds5

About methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172677948) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172677948
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\CC(C)C)N(CC(C)C)C1=O
InChIInChI=1S/C14H22N2O3S/c1-9(2)7-15-14-16(8-10(3)4)13(18)11(20-14)6-12(17)19-5/h6,9-10H,7-8H2,1-5H3/b11-6-,15-14-
InChIKeySYQVQTFHPCFQJB-VPCSQCHNSA-N
XLogP2.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.29
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

ethyl (3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2(3H)-ylidene)acetate
CID 745472
(E)-methyl 2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2(3H)-ylidene)acetate
CID 745469
methyl 3-ethyl-2-(ethylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518670
methyl (2Z)-3-butyl-2-(butylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 3240601
methyl (2Z)-3-allyl-2-(allylimino)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 3244870
methyl (2Z)-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2(3H)-ylidene)ethanoate
CID 745470
Methyl 5-oxo-2,3-dihydro-5H-imidazo(2,1-b)(1,3)thiazine-7-carboxylate
CID 332464
[3-Methyl-2-[(e)-methylimino]-4-oxo-thiazolidin-(5z)-ylidene]-acetic acid methyl ester
CID 12704052
(e)-4-[3-Oxo-5,6,7,8-tetrahydro-thiazolo[3,2-a][1,3]diazepin-(2z)-ylidene]-but-2-enoic acid methyl ester
CID 129828038
Ethyl 3-ethyl-2-(ethylimino)-3,4-dihydro-4-oxo-2h-1,3-thiazine-6-carboxylate
CID 129841915
methyl (2Z)-2-[2-ethylimino-3-[3-[(5Z)-2-ethylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234611
(Z)-methyl 2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2(3H)-ylidene)acetate
CID 659674

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172677948) is methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\CC(C)C)N(CC(C)C)C1=O.
What is the InChIKey of methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is SYQVQTFHPCFQJB-VPCSQCHNSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)7-15-14-16(8-10(3)4)13(18)11(20-14)6-12(17)19-5/h6,9-10H,7-8H2,1-5H3/b11-6-,15-14-.
What are the key properties of methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 298.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3-(2-methylpropyl)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172677948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).