2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C19H13N5OS2 — CID 2529864

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nncn2-c2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C19H13N5OS2/c25-17-10-13(21-18-24(17)15-8-4-5-9-16(15)27-18)11-26-19-22-20-12-23(19)14-6-2-1-3-7-14/h1-10,12H,11H2
InChIKeyCZHJKXPIAFVMOV-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.78
Rot. Bonds4

About 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2529864) has the molecular formula C19H13N5OS2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2529864
Molecular FormulaC19H13N5OS2
Molecular Weight391.48 g/mol
Exact Mass391.06
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nncn2-c2ccccc2)nc2sc3ccccc3n12
InChIInChI=1S/C19H13N5OS2/c25-17-10-13(21-18-24(17)15-8-4-5-9-16(15)27-18)11-26-19-22-20-12-23(19)14-6-2-1-3-7-14/h1-10,12H,11H2
InChIKeyCZHJKXPIAFVMOV-UHFFFAOYSA-N
XLogP3.78
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2529864) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nncn2-c2ccccc2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is CZHJKXPIAFVMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS2/c25-17-10-13(21-18-24(17)15-8-4-5-9-16(15)27-18)11-26-19-22-20-12-23(19)14-6-2-1-3-7-14/h1-10,12H,11H2.
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 391.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2529864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).