5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole

C14H11N4OS2+ — CID 123970569

IUPAC5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole
SMILESCc1c[nH]c(-c2csc(-c3c[n+](-c4cnco4)cs3)n2)c1
InChIInChI=1S/C14H11N4OS2/c1-9-2-10(16-3-9)11-6-20-14(17-11)12-5-18(8-21-12)13-4-15-7-19-13/h2-8,16H,1H3/q+1
InChIKeyIOJFGMPTPHMGLS-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.44
Rot. Bonds3

About 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole

5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole (PubChem CID 123970569) has the molecular formula C14H11N4OS2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole
PubChem CID123970569
Molecular FormulaC14H11N4OS2+
Molecular Weight315.40 g/mol
Exact Mass315.04
IUPAC Name5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole
SMILESCc1c[nH]c(-c2csc(-c3c[n+](-c4cnco4)cs3)n2)c1
InChIInChI=1S/C14H11N4OS2/c1-9-2-10(16-3-9)11-6-20-14(17-11)12-5-18(8-21-12)13-4-15-7-19-13/h2-8,16H,1H3/q+1
InChIKeyIOJFGMPTPHMGLS-UHFFFAOYSA-N
XLogP3.44
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole?
The IUPAC name of 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole (CID 123970569) is 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole is Cc1c[nH]c(-c2csc(-c3c[n+](-c4cnco4)cs3)n2)c1.
What is the InChIKey of 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole?
The InChIKey is IOJFGMPTPHMGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N4OS2/c1-9-2-10(16-3-9)11-6-20-14(17-11)12-5-18(8-21-12)13-4-15-7-19-13/h2-8,16H,1H3/q+1.
What are the key properties of 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole?
5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole has a molecular weight of 315.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(4-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-3-ium-3-yl]-1,3-oxazole is sourced from PubChem (CID 123970569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).