2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium

C18H28N4O3S — CID 88633576

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1.Nc1nc(C(=NOC2CCCC2)C(=O)[O-])cs1
InChIInChI=1S/C10H13N3O3S.C8H16N/c11-10-12-7(5-17-10)8(9(14)15)13-16-6-3-1-2-4-6;1-3-6-9(2)7-4-5-8-9/h5-6H,1-4H2,(H2,11,12)(H,14,15);3H,1,4-8H2,2H3/q;+1/p-1
InChIKeyHIXDICNIARAXAH-UHFFFAOYSA-M
MW380.51 g/mol
LogP1.55
Rot. Bonds6

About 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium

2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium (PubChem CID 88633576) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
PubChem CID88633576
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
SMILESC=CC[N+]1(C)CCCC1.Nc1nc(C(=NOC2CCCC2)C(=O)[O-])cs1
InChIInChI=1S/C10H13N3O3S.C8H16N/c11-10-12-7(5-17-10)8(9(14)15)13-16-6-3-1-2-4-6;1-3-6-9(2)7-4-5-8-9/h5-6H,1-4H2,(H2,11,12)(H,14,15);3H,1,4-8H2,2H3/q;+1/p-1
InChIKeyHIXDICNIARAXAH-UHFFFAOYSA-M
XLogP1.55
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate
CID 23711522
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(thian-4-yloxyimino)acetate
CID 23711539
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetate
CID 88628135
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
CID 88627821
cyclopentyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 139881164
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium (CID 88633576) is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium is C=CC[N+]1(C)CCCC1.Nc1nc(C(=NOC2CCCC2)C(=O)[O-])cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
The InChIKey is HIXDICNIARAXAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N3O3S.C8H16N/c11-10-12-7(5-17-10)8(9(14)15)13-16-6-3-1-2-4-6;1-3-6-9(2)7-4-5-8-9/h5-6H,1-4H2,(H2,11,12)(H,14,15);3H,1,4-8H2,2H3/q;+1/p-1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium?
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium has a molecular weight of 380.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium is sourced from PubChem (CID 88633576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).