2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid

C9H8N2O2S2 — CID 82292777

IUPAC2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C9H8N2O2S2/c12-8(13)5-15-9-11-7(4-14-9)6-1-2-10-3-6/h1-4,10H,5H2,(H,12,13)
InChIKeyMLUQLFLJFIDIPK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.31
Rot. Bonds4

About 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid

2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (PubChem CID 82292777) has the molecular formula C9H8N2O2S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
PubChem CID82292777
Molecular FormulaC9H8N2O2S2
Molecular Weight240.31 g/mol
Exact Mass240.00
IUPAC Name2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2cc[nH]c2)cs1
InChIInChI=1S/C9H8N2O2S2/c12-8(13)5-15-9-11-7(4-14-9)6-1-2-10-3-6/h1-4,10H,5H2,(H,12,13)
InChIKeyMLUQLFLJFIDIPK-UHFFFAOYSA-N
XLogP2.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid (CID 82292777) is 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(-c2cc[nH]c2)cs1.
What is the InChIKey of 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is MLUQLFLJFIDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S2/c12-8(13)5-15-9-11-7(4-14-9)6-1-2-10-3-6/h1-4,10H,5H2,(H,12,13).
What are the key properties of 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid?
2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 240.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 82292777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).