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

C17H15N5O4S2 — CID 33346756

IUPACN-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(=S)sc2c(=O)n(CCC(=O)Nc3ccccc3[N+](=O)[O-])cnc21
InChIInChI=1S/C17H15N5O4S2/c1-2-8-21-15-14(28-17(21)27)16(24)20(10-18-15)9-7-13(23)19-11-5-3-4-6-12(11)22(25)26/h2-6,10H,1,7-9H2,(H,19,23)
InChIKeyPLJBSZKLKLLMOC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.11
Rot. Bonds7

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

N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide (PubChem CID 33346756) has the molecular formula C17H15N5O4S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
PubChem CID33346756
Molecular FormulaC17H15N5O4S2
Molecular Weight417.47 g/mol
Exact Mass417.06
IUPAC NameN-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
SMILESC=CCn1c(=S)sc2c(=O)n(CCC(=O)Nc3ccccc3[N+](=O)[O-])cnc21
InChIInChI=1S/C17H15N5O4S2/c1-2-8-21-15-14(28-17(21)27)16(24)20(10-18-15)9-7-13(23)19-11-5-3-4-6-12(11)22(25)26/h2-6,10H,1,7-9H2,(H,19,23)
InChIKeyPLJBSZKLKLLMOC-UHFFFAOYSA-N
XLogP3.11
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.11
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)-2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 38981544
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
2-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 25327503
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25326908
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-[[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
3-(5-nitro-2-oxo-1-pyridinyl)-N-(2-nitrophenyl)propanamide
CID 52569963
N-(2-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7169155
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
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
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide (CID 33346756) is N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide is C=CCn1c(=S)sc2c(=O)n(CCC(=O)Nc3ccccc3[N+](=O)[O-])cnc21.
What is the InChIKey of N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
The InChIKey is PLJBSZKLKLLMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S2/c1-2-8-21-15-14(28-17(21)27)16(24)20(10-18-15)9-7-13(23)19-11-5-3-4-6-12(11)22(25)26/h2-6,10H,1,7-9H2,(H,19,23).
What are the key properties of N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide?
N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide has a molecular weight of 417.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 33346756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).