2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

C9H10N2O4S2 — CID 102770089

IUPAC2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C9H10N2O4S2/c12-7(13)3-9(1-2-9)5-16-8-10-4-6(17-8)11(14)15/h4H,1-3,5H2,(H,12,13)
InChIKeyOJGUBVPKXWILNI-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds6

About 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 102770089) has the molecular formula C9H10N2O4S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID102770089
Molecular FormulaC9H10N2O4S2
Molecular Weight274.32 g/mol
Exact Mass274.01
IUPAC Name2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSc2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C9H10N2O4S2/c12-7(13)3-9(1-2-9)5-16-8-10-4-6(17-8)11(14)15/h4H,1-3,5H2,(H,12,13)
InChIKeyOJGUBVPKXWILNI-UHFFFAOYSA-N
XLogP2.40
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid (CID 102770089) is 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSc2ncc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is OJGUBVPKXWILNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S2/c12-7(13)3-9(1-2-9)5-16-8-10-4-6(17-8)11(14)15/h4H,1-3,5H2,(H,12,13).
What are the key properties of 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitro-1,3-thiazol-2-yl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 102770089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).