3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide

C25H21N3O2S2 — CID 3735460

IUPAC3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)c1
InChIInChI=1S/C25H21N3O2S2/c1-16-7-6-8-17(13-16)23(29)26-21-11-4-5-12-22(21)31-14-18-15-32-25-27-20-10-3-2-9-19(20)24(30)28(18)25/h2-13,18H,14-15H2,1H3,(H,26,29)
InChIKeyAPQFYGNTGVHQRA-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.40
Rot. Bonds5

About 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide

3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 3735460) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide
PubChem CID3735460
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)c1
InChIInChI=1S/C25H21N3O2S2/c1-16-7-6-8-17(13-16)23(29)26-21-11-4-5-12-22(21)31-14-18-15-32-25-27-20-10-3-2-9-19(20)24(30)28(18)25/h2-13,18H,14-15H2,1H3,(H,26,29)
InChIKeyAPQFYGNTGVHQRA-UHFFFAOYSA-N
XLogP5.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide (CID 3735460) is 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)c1.
What is the InChIKey of 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is APQFYGNTGVHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-16-7-6-8-17(13-16)23(29)26-21-11-4-5-12-22(21)31-14-18-15-32-25-27-20-10-3-2-9-19(20)24(30)28(18)25/h2-13,18H,14-15H2,1H3,(H,26,29).
What are the key properties of 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide?
3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 459.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 3735460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).