(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

C21H17NO4S2 — CID 99902660

IUPAC(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
SMILESC[C@@H]1CS/C(=C(/C(=O)/C=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)S1
InChIInChI=1S/C21H17NO4S2/c1-14-13-27-21(28-14)19(20(24)16-8-3-2-4-9-16)18(23)12-11-15-7-5-6-10-17(15)22(25)26/h2-12,14H,13H2,1H3/b12-11-,21-19+/t14-/m1/s1
InChIKeyRKHIVJYDHLWLQT-FAYIHMLCSA-N
MW411.50 g/mol
LogP5.14
Rot. Bonds6

About (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione

(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione (PubChem CID 99902660) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
PubChem CID99902660
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
SMILESC[C@@H]1CS/C(=C(/C(=O)/C=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)S1
InChIInChI=1S/C21H17NO4S2/c1-14-13-27-21(28-14)19(20(24)16-8-3-2-4-9-16)18(23)12-11-15-7-5-6-10-17(15)22(25)26/h2-12,14H,13H2,1H3/b12-11-,21-19+/t14-/m1/s1
InChIKeyRKHIVJYDHLWLQT-FAYIHMLCSA-N
XLogP5.14
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(E)-2-(1,3-dithiolan-2-ylidene)-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione
CID 1032631
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117
(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
CID 51708039
(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 6375031
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 14511574
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione (CID 99902660) is (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione is C[C@@H]1CS/C(=C(/C(=O)/C=C\c2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)S1.
What is the InChIKey of (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
The InChIKey is RKHIVJYDHLWLQT-FAYIHMLCSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-14-13-27-21(28-14)19(20(24)16-8-3-2-4-9-16)18(23)12-11-15-7-5-6-10-17(15)22(25)26/h2-12,14H,13H2,1H3/b12-11-,21-19+/t14-/m1/s1.
What are the key properties of (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione?
(Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione has a molecular weight of 411.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-5-(2-nitrophenyl)-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 99902660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).