2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C22H14ClN5OS3 — CID 3214111

IUPAC2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H14ClN5OS3/c23-15-8-6-14(7-9-15)18-19-20(32-28-18)21(25-12-24-19)30-11-17(29)27-22-26-16(10-31-22)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,27,29)
InChIKeyIOMUWYDDOAYNHM-UHFFFAOYSA-N
MW496.04 g/mol
LogP6.26
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3214111) has the molecular formula C22H14ClN5OS3 and a molecular weight of 496.04 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID3214111
Molecular FormulaC22H14ClN5OS3
Molecular Weight496.04 g/mol
Exact Mass495.00
IUPAC Name2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H14ClN5OS3/c23-15-8-6-14(7-9-15)18-19-20(32-28-18)21(25-12-24-19)30-11-17(29)27-22-26-16(10-31-22)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,27,29)
InChIKeyIOMUWYDDOAYNHM-UHFFFAOYSA-N
XLogP6.26
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.04
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
2-(4-chlorophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1479323
N-(4-phenyl-1,3-thiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 1426864
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 3214109
7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
CID 3213182
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4186347
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304999
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 124554451
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 155811035
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 24585178
ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
CID 1153171

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3214111) is 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is O=C(CSc1ncnc2c(-c3ccc(Cl)cc3)nsc12)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is IOMUWYDDOAYNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5OS3/c23-15-8-6-14(7-9-15)18-19-20(32-28-18)21(25-12-24-19)30-11-17(29)27-22-26-16(10-31-22)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,26,27,29).
What are the key properties of 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 496.04 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3214111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).