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

C17H18N4O2S3 — CID 135468402

IUPACN,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O2S3/c1-3-20(4-2)12(22)10-25-16-18-14-13(15(23)19-16)26-17(24)21(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,18,19,23)
InChIKeyBQFJACSDDVDQEW-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.47
Rot. Bonds6

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

N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 135468402) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID135468402
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC NameN,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O2S3/c1-3-20(4-2)12(22)10-25-16-18-14-13(15(23)19-16)26-17(24)21(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,18,19,23)
InChIKeyBQFJACSDDVDQEW-UHFFFAOYSA-N
XLogP3.47
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135951232
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135904896
3-(2-ethoxyphenyl)-5-phenacylsulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135446495
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
N-(2-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951256
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951404
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135908835
3-(4-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135951276
5-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(3,4-dimethylphenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135538957
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 136741607

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 135468402) is N,N-diethyl-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,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is BQFJACSDDVDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-3-20(4-2)12(22)10-25-16-18-14-13(15(23)19-16)26-17(24)21(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,18,19,23).
What are the key properties of N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 406.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 135468402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).