2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C17H9Cl2N5OS2 — CID 2546208

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)nc2sc3ccccc3n12
InChIInChI=1S/C17H9Cl2N5OS2/c18-9-5-11(19)15-21-22-17(23(15)7-9)26-8-10-6-14(25)24-12-3-1-2-4-13(12)27-16(24)20-10/h1-7H,8H2
InChIKeyDVWQMPBXDGDKBH-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.55
Rot. Bonds3

About 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2546208) has the molecular formula C17H9Cl2N5OS2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID2546208
Molecular FormulaC17H9Cl2N5OS2
Molecular Weight434.33 g/mol
Exact Mass432.96
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)nc2sc3ccccc3n12
InChIInChI=1S/C17H9Cl2N5OS2/c18-9-5-11(19)15-21-22-17(23(15)7-9)26-8-10-6-14(25)24-12-3-1-2-4-13(12)27-16(24)20-10/h1-7H,8H2
InChIKeyDVWQMPBXDGDKBH-UHFFFAOYSA-N
XLogP4.55
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898279
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 24685503
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42901616
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2442850
2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42900165
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898802
2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42897900
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8934506
2-[(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2552677
2-[[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 4885326
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile
CID 4993396
6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
CID 46822213

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 2546208) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)nc2sc3ccccc3n12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is DVWQMPBXDGDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N5OS2/c18-9-5-11(19)15-21-22-17(23(15)7-9)26-8-10-6-14(25)24-12-3-1-2-4-13(12)27-16(24)20-10/h1-7H,8H2.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 434.33 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2546208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).