N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C21H17FN4O3S3 — CID 135922271

IUPACN-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)c1
InChIInChI=1S/C21H17FN4O3S3/c1-11-6-7-12(8-15(11)22)23-16(27)10-31-20-24-18-17(19(28)25-20)32-21(30)26(18)13-4-3-5-14(9-13)29-2/h3-9H,10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyRXVLVUUTOLXYNN-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.69
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135922271) has the molecular formula C21H17FN4O3S3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID135922271
Molecular FormulaC21H17FN4O3S3
Molecular Weight488.59 g/mol
Exact Mass488.04
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)c1
InChIInChI=1S/C21H17FN4O3S3/c1-11-6-7-12(8-15(11)22)23-16(27)10-31-20-24-18-17(19(28)25-20)32-21(30)26(18)13-4-3-5-14(9-13)29-2/h3-9H,10H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyRXVLVUUTOLXYNN-UHFFFAOYSA-N
XLogP4.69
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135922271) is N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is COc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)Nc4ccc(C)c(F)c4)nc32)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is RXVLVUUTOLXYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S3/c1-11-6-7-12(8-15(11)22)23-16(27)10-31-20-24-18-17(19(28)25-20)32-21(30)26(18)13-4-3-5-14(9-13)29-2/h3-9H,10H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135922271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).