(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H17ClN6O4S — CID 56727829

IUPAC(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2cc([N+](=O)[O-])ccc2Cl)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C24H17ClN6O4S/c1-14-5-2-3-7-20(14)35-13-21-28-30-22(26)17(23(32)27-24(30)36-21)11-15-6-4-10-29(15)19-12-16(31(33)34)8-9-18(19)25/h2-12,26H,13H2,1H3/b17-11-,26-22-
InChIKeyQOJVYENEPWPMEY-NSUQGKCESA-N
MW520.96 g/mol
LogP5.05
Rot. Bonds6

About (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727829) has the molecular formula C24H17ClN6O4S and a molecular weight of 520.96 g/mol. Its IUPAC name is (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID56727829
Molecular FormulaC24H17ClN6O4S
Molecular Weight520.96 g/mol
Exact Mass520.07
IUPAC Name(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2cc([N+](=O)[O-])ccc2Cl)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C24H17ClN6O4S/c1-14-5-2-3-7-20(14)35-13-21-28-30-22(26)17(23(32)27-24(30)36-21)11-15-6-4-10-29(15)19-12-16(31(33)34)8-9-18(19)25/h2-12,26H,13H2,1H3/b17-11-,26-22-
InChIKeyQOJVYENEPWPMEY-NSUQGKCESA-N
XLogP5.05
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6E)-5-imino-6-[[1-(2-methoxyphenyl)pyrrol-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253119
(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253114
(6E)-6-[[1-(4-chloro-3-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253140
5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
(6E)-6-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253059
6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3784584
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2929335
(6E)-2-butyl-6-[[1-(2,3-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253029
(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253179
(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253152
(6Z)-6-[[1-(3,4-dichlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51520001
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6512827

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727829) is (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2cc([N+](=O)[O-])ccc2Cl)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QOJVYENEPWPMEY-NSUQGKCESA-N. The full InChI is InChI=1S/C24H17ClN6O4S/c1-14-5-2-3-7-20(14)35-13-21-28-30-22(26)17(23(32)27-24(30)36-21)11-15-6-4-10-29(15)19-12-16(31(33)34)8-9-18(19)25/h2-12,26H,13H2,1H3/b17-11-,26-22-.
What are the key properties of (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 520.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).