(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C21H17N3O4S — CID 6050109

IUPAC(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCOc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-16-11-9-15(10-12-16)20(25)19(23-13-5-2-6-14-23)21(29)22-17-7-3-4-8-18(17)24(26)27/h2-14H,1H3,(H-,22,25,29)
InChIKeyHJVAZOPURXSSJO-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.02
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 6050109) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID6050109
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCOc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-16-11-9-15(10-12-16)20(25)19(23-13-5-2-6-14-23)21(29)22-17-7-3-4-8-18(17)24(26)27/h2-14H,1H3,(H-,22,25,29)
InChIKeyHJVAZOPURXSSJO-UHFFFAOYSA-N
XLogP3.02
TPSA91.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
1-[4-(difluoromethoxy)phenyl]-3-(2-fluoroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3883714
3-(naphthalen-1-ylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4299312
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135797076
3-(3-chloro-2-methylanilino)-1-(4-fluorophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 7973777
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
2,4-dimethoxy-N-(2-nitrophenyl)benzamide
CID 5149681

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 6050109) is (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is COc1ccc(/C([O-])=C(/C(=S)Nc2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is HJVAZOPURXSSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-28-16-11-9-15(10-12-16)20(25)19(23-13-5-2-6-14-23)21(29)22-17-7-3-4-8-18(17)24(26)27/h2-14H,1H3,(H-,22,25,29).
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
(E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 407.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(2-nitroanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 6050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).