3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

C21H17N3O2S2 — CID 46336428

IUPAC3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C21H17N3O2S2/c1-14-5-4-6-15(11-14)20(26)23-17-7-2-3-8-18(17)28-13-16-12-19(25)24-9-10-27-21(24)22-16/h2-12H,13H2,1H3,(H,23,26)
InChIKeyPFNUNHNSFDDDOW-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.61
Rot. Bonds5

About 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336428) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
PubChem CID46336428
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C21H17N3O2S2/c1-14-5-4-6-15(11-14)20(26)23-17-7-2-3-8-18(17)28-13-16-12-19(25)24-9-10-27-21(24)22-16/h2-12H,13H2,1H3,(H,23,26)
InChIKeyPFNUNHNSFDDDOW-UHFFFAOYSA-N
XLogP4.61
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336433
3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336510
7-[(2-amino-4-methylphenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43302546
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 46343411
4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336445
3-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336515
N-[2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide
CID 46336458
N-[2-(ethylaminomethyl)phenyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119439637
1-(2-methoxyphenyl)-3-[2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331970
3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336416
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 46336428) is 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is PFNUNHNSFDDDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-14-5-4-6-15(11-14)20(26)23-17-7-2-3-8-18(17)28-13-16-12-19(25)24-9-10-27-21(24)22-16/h2-12H,13H2,1H3,(H,23,26).
What are the key properties of 3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
3-methyl-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 4.61, 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-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).