2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

C16H14N4S3 — CID 2586350

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIInChI=1S/C16H14N4S3/c1-2-20-15(13-8-5-9-21-13)18-19-16(20)22-10-14-17-11-6-3-4-7-12(11)23-14/h3-9H,2,10H2,1H3
InChIKeyPPEUCMUXQXJLBD-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.93
Rot. Bonds5

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2586350) has the molecular formula C16H14N4S3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID2586350
Molecular FormulaC16H14N4S3
Molecular Weight358.52 g/mol
Exact Mass358.04
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIInChI=1S/C16H14N4S3/c1-2-20-15(13-8-5-9-21-13)18-19-16(20)22-10-14-17-11-6-3-4-7-12(11)23-14/h3-9H,2,10H2,1H3
InChIKeyPPEUCMUXQXJLBD-UHFFFAOYSA-N
XLogP4.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (CID 2586350) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is CCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is PPEUCMUXQXJLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S3/c1-2-20-15(13-8-5-9-21-13)18-19-16(20)22-10-14-17-11-6-3-4-7-12(11)23-14/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 358.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2586350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).