1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

C16H14N6O2S2 — CID 16606241

IUPAC1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)n1-c1nccs1
InChIInChI=1S/C16H14N6O2S2/c1-10-8-12(11(2)21(10)15-17-5-7-26-15)13(23)9-20-16(24)22(19-18-20)14-4-3-6-25-14/h3-8H,9H2,1-2H3
InChIKeyCMIWHISAFQWYPN-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.24
Rot. Bonds5

About 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one

1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 16606241) has the molecular formula C16H14N6O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID16606241
Molecular FormulaC16H14N6O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC Name1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
SMILESCc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)n1-c1nccs1
InChIInChI=1S/C16H14N6O2S2/c1-10-8-12(11(2)21(10)15-17-5-7-26-15)13(23)9-20-16(24)22(19-18-20)14-4-3-6-25-14/h3-8H,9H2,1-2H3
InChIKeyCMIWHISAFQWYPN-UHFFFAOYSA-N
XLogP2.24
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one (CID 16606241) is 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is Cc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)n1-c1nccs1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is CMIWHISAFQWYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S2/c1-10-8-12(11(2)21(10)15-17-5-7-26-15)13(23)9-20-16(24)22(19-18-20)14-4-3-6-25-14/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one?
1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 386.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 16606241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).