[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid

C9H11N3O3S — CID 136621893

IUPAC[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C/C(=N/O)c1ccns1)C(=O)O
InChIInChI=1S/C9H11N3O3S/c1-2-5-12(9(13)14)6-7(11-15)8-3-4-10-16-8/h2-4,15H,1,5-6H2,(H,13,14)/b11-7-
InChIKeyBWYHRAJAEANNFH-XFFZJAGNSA-N
MW241.27 g/mol
LogP1.49
Rot. Bonds5

About [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid

[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid (PubChem CID 136621893) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid
PubChem CID136621893
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid
SMILESC=CCN(C/C(=N/O)c1ccns1)C(=O)O
InChIInChI=1S/C9H11N3O3S/c1-2-5-12(9(13)14)6-7(11-15)8-3-4-10-16-8/h2-4,15H,1,5-6H2,(H,13,14)/b11-7-
InChIKeyBWYHRAJAEANNFH-XFFZJAGNSA-N
XLogP1.49
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid?
The IUPAC name of [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid (CID 136621893) is [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid.
What is the SMILES notation for [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid?
The canonical SMILES for [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid is C=CCN(C/C(=N/O)c1ccns1)C(=O)O.
What is the InChIKey of [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid?
The InChIKey is BWYHRAJAEANNFH-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-2-5-12(9(13)14)6-7(11-15)8-3-4-10-16-8/h2-4,15H,1,5-6H2,(H,13,14)/b11-7-.
What are the key properties of [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid?
[(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid has a molecular weight of 241.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-hydroxyimino-2-(1,2-thiazol-5-yl)ethyl]-prop-2-enylcarbamic acid is sourced from PubChem (CID 136621893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).