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

C17H13N5O2S3 — CID 4186347

IUPAC2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nsc3c(SCC(=O)Nc4nccs4)ncnc23)cc1
InChIInChI=1S/C17H13N5O2S3/c1-24-11-4-2-10(3-5-11)13-14-15(27-22-13)16(20-9-19-14)26-8-12(23)21-17-18-6-7-25-17/h2-7,9H,8H2,1H3,(H,18,21,23)
InChIKeyBSWMIOCTCXDPNV-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.95
Rot. Bonds6

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

2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4186347) has the molecular formula C17H13N5O2S3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID4186347
Molecular FormulaC17H13N5O2S3
Molecular Weight415.53 g/mol
Exact Mass415.02
IUPAC Name2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2nsc3c(SCC(=O)Nc4nccs4)ncnc23)cc1
InChIInChI=1S/C17H13N5O2S3/c1-24-11-4-2-10(3-5-11)13-14-15(27-22-13)16(20-9-19-14)26-8-12(23)21-17-18-6-7-25-17/h2-7,9H,8H2,1H3,(H,18,21,23)
InChIKeyBSWMIOCTCXDPNV-UHFFFAOYSA-N
XLogP3.95
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 4186347) is 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-c2nsc3c(SCC(=O)Nc4nccs4)ncnc23)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BSWMIOCTCXDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S3/c1-24-11-4-2-10(3-5-11)13-14-15(27-22-13)16(20-9-19-14)26-8-12(23)21-17-18-6-7-25-17/h2-7,9H,8H2,1H3,(H,18,21,23).
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 415.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4186347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).