6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid

C15H8ClN3O5S — CID 54403408

IUPAC6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cn2c(=O)c(Cl)c(C=Cc3ccccc3[N+](=O)[O-])nc2s1
InChIInChI=1S/C15H8ClN3O5S/c16-12-9(6-5-8-3-1-2-4-10(8)19(23)24)17-15-18(13(12)20)7-11(25-15)14(21)22/h1-7H,(H,21,22)
InChIKeyVPAIDJHSCHADQP-UHFFFAOYSA-N
MW377.77 g/mol
LogP3.19
Rot. Bonds4

About 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid

6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (PubChem CID 54403408) has the molecular formula C15H8ClN3O5S and a molecular weight of 377.77 g/mol. Its IUPAC name is 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
PubChem CID54403408
Molecular FormulaC15H8ClN3O5S
Molecular Weight377.77 g/mol
Exact Mass376.99
IUPAC Name6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cn2c(=O)c(Cl)c(C=Cc3ccccc3[N+](=O)[O-])nc2s1
InChIInChI=1S/C15H8ClN3O5S/c16-12-9(6-5-8-3-1-2-4-10(8)19(23)24)17-15-18(13(12)20)7-11(25-15)14(21)22/h1-7H,(H,21,22)
InChIKeyVPAIDJHSCHADQP-UHFFFAOYSA-N
XLogP3.19
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[2-(2-chlorophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54201486
6-chloro-7-[2-(3,4-dimethoxyphenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 54461568
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
CID 102261988
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
2-[(E)-2-(2-nitrophenyl)ethenyl]thiophene
CID 15723624
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid (CID 54403408) is 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is O=C(O)c1cn2c(=O)c(Cl)c(C=Cc3ccccc3[N+](=O)[O-])nc2s1.
What is the InChIKey of 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
The InChIKey is VPAIDJHSCHADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O5S/c16-12-9(6-5-8-3-1-2-4-10(8)19(23)24)17-15-18(13(12)20)7-11(25-15)14(21)22/h1-7H,(H,21,22).
What are the key properties of 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid?
6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid has a molecular weight of 377.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(2-nitrophenyl)ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 54403408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).