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

C21H18N4O3S3 — CID 135915582

IUPACN-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H18N4O3S3/c1-12-8-9-15(28-2)14(10-12)22-16(26)11-30-20-23-18-17(19(27)24-20)31-21(29)25(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyCMOYCOOLHIBPGC-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.55
Rot. Bonds6

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

N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 135915582) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID135915582
Molecular FormulaC21H18N4O3S3
Molecular Weight470.60 g/mol
Exact Mass470.05
IUPAC NameN-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCOc1ccc(C)cc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H18N4O3S3/c1-12-8-9-15(28-2)14(10-12)22-16(26)11-30-20-23-18-17(19(27)24-20)31-21(29)25(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyCMOYCOOLHIBPGC-UHFFFAOYSA-N
XLogP4.55
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(4-methoxybenzylidene)-3-(2-methoxyphenyl)-2-(methylthio)-3,5-dihydro-4H-imidazol-4-one
CID 16193804
2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
Ethyl 2-{[3-(4-chloro-3-methylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}acetate
CID 3539551
{[3-(3,4-Dimethylphenyl)-6-(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetic acid
CID 5071133
(5E)-2-imino-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5291925
2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
N-(2-methoxy-5-methylphenyl)-2-[[1-(phenylmethyl)-5-tetrazolyl]thio]acetamide
CID 644948
2-Imino-3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1256574
N-(2-methoxy-5-methylphenyl)-2-{[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio}acetamide
CID 1259153
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253
4-amino-3-(2-ethoxyphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3567294
Ethyl {[3,6-bis(2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetate
CID 3642700

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 135915582) is N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is CMOYCOOLHIBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c1-12-8-9-15(28-2)14(10-12)22-16(26)11-30-20-23-18-17(19(27)24-20)31-21(29)25(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 135915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).