[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate

C10H11ClN2O2S — CID 142921900

IUPAC[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate
SMILESCCC(=O)O/C(=N\C1CC1)c1cc(Cl)ns1
InChIInChI=1S/C10H11ClN2O2S/c1-2-9(14)15-10(12-6-3-4-6)7-5-8(11)13-16-7/h5-6H,2-4H2,1H3/b12-10-
InChIKeyRKDLFMYIUSUEEX-BENRWUELSA-N
MW258.73 g/mol
LogP2.66
Rot. Bonds3

About [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate

[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate (PubChem CID 142921900) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate.

Molecular Properties

Compound Name[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate
PubChem CID142921900
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate
SMILESCCC(=O)O/C(=N\C1CC1)c1cc(Cl)ns1
InChIInChI=1S/C10H11ClN2O2S/c1-2-9(14)15-10(12-6-3-4-6)7-5-8(11)13-16-7/h5-6H,2-4H2,1H3/b12-10-
InChIKeyRKDLFMYIUSUEEX-BENRWUELSA-N
XLogP2.66
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate?
The IUPAC name of [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate (CID 142921900) is [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate.
What is the SMILES notation for [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate?
The canonical SMILES for [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate is CCC(=O)O/C(=N\C1CC1)c1cc(Cl)ns1.
What is the InChIKey of [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate?
The InChIKey is RKDLFMYIUSUEEX-BENRWUELSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-2-9(14)15-10(12-6-3-4-6)7-5-8(11)13-16-7/h5-6H,2-4H2,1H3/b12-10-.
What are the key properties of [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate?
[C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate has a molecular weight of 258.73 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(3-chloro-1,2-thiazol-5-yl)-N-cyclopropylcarbonimidoyl] propanoate is sourced from PubChem (CID 142921900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).