6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C15H12N4O3S2 — CID 25326908

IUPAC6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21
InChIInChI=1S/C15H12N4O3S2/c1-2-7-18-13-12(24-15(18)23)14(20)17(9-16-13)8-10-3-5-11(6-4-10)19(21)22/h2-6,9H,1,7-8H2
InChIKeyMZTHUJMUSZZINI-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.13
Rot. Bonds5

About 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 25326908) has the molecular formula C15H12N4O3S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID25326908
Molecular FormulaC15H12N4O3S2
Molecular Weight360.42 g/mol
Exact Mass360.04
IUPAC Name6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21
InChIInChI=1S/C15H12N4O3S2/c1-2-7-18-13-12(24-15(18)23)14(20)17(9-16-13)8-10-3-5-11(6-4-10)19(21)22/h2-6,9H,1,7-8H2
InChIKeyMZTHUJMUSZZINI-UHFFFAOYSA-N
XLogP3.13
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 25326908) is 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCn1c(=S)sc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21.
What is the InChIKey of 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MZTHUJMUSZZINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S2/c1-2-7-18-13-12(24-15(18)23)14(20)17(9-16-13)8-10-3-5-11(6-4-10)19(21)22/h2-6,9H,1,7-8H2.
What are the key properties of 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 360.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 25326908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).