2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid

C14H10ClN3O3S — CID 71847223

IUPAC2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C=C2CSc3ccc(Cl)cc3C2=O)nn1
InChIInChI=1S/C14H10ClN3O3S/c15-9-1-2-12-11(4-9)14(21)8(7-22-12)3-10-5-18(17-16-10)6-13(19)20/h1-5H,6-7H2,(H,19,20)
InChIKeyBFXSMGLLLREIJQ-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.39
Rot. Bonds3

About 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid

2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid (PubChem CID 71847223) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
PubChem CID71847223
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C=C2CSc3ccc(Cl)cc3C2=O)nn1
InChIInChI=1S/C14H10ClN3O3S/c15-9-1-2-12-11(4-9)14(21)8(7-22-12)3-10-5-18(17-16-10)6-13(19)20/h1-5H,6-7H2,(H,19,20)
InChIKeyBFXSMGLLLREIJQ-UHFFFAOYSA-N
XLogP2.39
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid (CID 71847223) is 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C=C2CSc3ccc(Cl)cc3C2=O)nn1.
What is the InChIKey of 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid?
The InChIKey is BFXSMGLLLREIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-9-1-2-12-11(4-9)14(21)8(7-22-12)3-10-5-18(17-16-10)6-13(19)20/h1-5H,6-7H2,(H,19,20).
What are the key properties of 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid?
2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid has a molecular weight of 335.77 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 71847223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).