N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

C16H13N5O4S2 — CID 38981544

IUPACN-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3[N+](=O)[O-])cnc21
InChIInChI=1S/C16H13N5O4S2/c1-2-7-20-14-13(27-16(20)26)15(23)19(9-17-14)8-12(22)18-10-5-3-4-6-11(10)21(24)25/h2-6,9H,1,7-8H2,(H,18,22)
InChIKeyJOKPOUOSPISBFU-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.72
Rot. Bonds6

About N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 38981544) has the molecular formula C16H13N5O4S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID38981544
Molecular FormulaC16H13N5O4S2
Molecular Weight403.45 g/mol
Exact Mass403.04
IUPAC NameN-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESC=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3[N+](=O)[O-])cnc21
InChIInChI=1S/C16H13N5O4S2/c1-2-7-20-14-13(27-16(20)26)15(23)19(9-17-14)8-12(22)18-10-5-3-4-6-11(10)21(24)25/h2-6,9H,1,7-8H2,(H,18,22)
InChIKeyJOKPOUOSPISBFU-UHFFFAOYSA-N
XLogP2.72
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 33346756
2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 25327503
N-(2,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 26232403
N-(3,5-dimethylphenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51216688
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25326908
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 78903152
N-[1-(3,4-dichlorophenyl)ethyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 74441984
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 52546891
6-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232576
6-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 26232847
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 33099284
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25328716

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 38981544) is N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccccc3[N+](=O)[O-])cnc21.
What is the InChIKey of N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is JOKPOUOSPISBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S2/c1-2-7-20-14-13(27-16(20)26)15(23)19(9-17-14)8-12(22)18-10-5-3-4-6-11(10)21(24)25/h2-6,9H,1,7-8H2,(H,18,22).
What are the key properties of N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 403.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 38981544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).