2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid

C10H13N3O2S2 — CID 54129320

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
SMILESNc1nc(C(=NOC2CCCC2)C(=O)S)cs1
InChIInChI=1S/C10H13N3O2S2/c11-10-12-7(5-17-10)8(9(14)16)13-15-6-3-1-2-4-6/h5-6H,1-4H2,(H2,11,12)(H,14,16)
InChIKeyNTFPPZDNKVMDLX-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.85
Rot. Bonds4

About 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid

2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid (PubChem CID 54129320) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
PubChem CID54129320
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
SMILESNc1nc(C(=NOC2CCCC2)C(=O)S)cs1
InChIInChI=1S/C10H13N3O2S2/c11-10-12-7(5-17-10)8(9(14)16)13-15-6-3-1-2-4-6/h5-6H,1-4H2,(H2,11,12)(H,14,16)
InChIKeyNTFPPZDNKVMDLX-UHFFFAOYSA-N
XLogP1.85
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-methylidenecyclohexyl)oxyiminoacetate
CID 23711522
(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
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(thian-4-yloxyimino)acetate
CID 23711539
cyclopentyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 139881164
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 86742865
2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 54362828
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid (CID 54129320) is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid is Nc1nc(C(=NOC2CCCC2)C(=O)S)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid?
The InChIKey is NTFPPZDNKVMDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c11-10-12-7(5-17-10)8(9(14)16)13-15-6-3-1-2-4-6/h5-6H,1-4H2,(H2,11,12)(H,14,16).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid?
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid has a molecular weight of 271.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid is sourced from PubChem (CID 54129320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).