4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C10H10N2O2S2 — CID 79691803

IUPAC4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCSCc1nc(-c2c[nH]c(C(=O)O)c2)cs1
InChIInChI=1S/C10H10N2O2S2/c1-15-5-9-12-8(4-16-9)6-2-7(10(13)14)11-3-6/h2-4,11H,5H2,1H3,(H,13,14)
InChIKeyBDKURZXEXAZIDI-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.70
Rot. Bonds4

About 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 79691803) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID79691803
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCSCc1nc(-c2c[nH]c(C(=O)O)c2)cs1
InChIInChI=1S/C10H10N2O2S2/c1-15-5-9-12-8(4-16-9)6-2-7(10(13)14)11-3-6/h2-4,11H,5H2,1H3,(H,13,14)
InChIKeyBDKURZXEXAZIDI-UHFFFAOYSA-N
XLogP2.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 79691803) is 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is CSCc1nc(-c2c[nH]c(C(=O)O)c2)cs1.
What is the InChIKey of 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is BDKURZXEXAZIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-15-5-9-12-8(4-16-9)6-2-7(10(13)14)11-3-6/h2-4,11H,5H2,1H3,(H,13,14).
What are the key properties of 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 254.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 79691803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).