2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

C25H15ClFN5OS2 — CID 42898603

IUPAC2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc2sc3ccccc3n12
InChIInChI=1S/C25H15ClFN5OS2/c26-17-8-2-1-7-16(17)23-29-30-25(32(23)19-10-4-3-9-18(19)27)34-14-15-13-22(33)31-20-11-5-6-12-21(20)35-24(31)28-15/h1-13H,14H2
InChIKeyYMTZEZHKMQYYQK-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.24
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 42898603) has the molecular formula C25H15ClFN5OS2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID42898603
Molecular FormulaC25H15ClFN5OS2
Molecular Weight520.01 g/mol
Exact Mass519.04
IUPAC Name2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc2sc3ccccc3n12
InChIInChI=1S/C25H15ClFN5OS2/c26-17-8-2-1-7-16(17)23-29-30-25(32(23)19-10-4-3-9-18(19)27)34-14-15-13-22(33)31-20-11-5-6-12-21(20)35-24(31)28-15/h1-13H,14H2
InChIKeyYMTZEZHKMQYYQK-UHFFFAOYSA-N
XLogP6.24
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one (CID 42898603) is 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)nc2sc3ccccc3n12.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YMTZEZHKMQYYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClFN5OS2/c26-17-8-2-1-7-16(17)23-29-30-25(32(23)19-10-4-3-9-18(19)27)34-14-15-13-22(33)31-20-11-5-6-12-21(20)35-24(31)28-15/h1-13H,14H2.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 520.01 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 42898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).