[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea

C19H18N6O6S — CID 136916584

IUPAC[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
SMILESCOc1ccc([C@@H](O)/C(=N\NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O6S/c1-30-13-6-3-9(7-14(13)31-2)17(26)15(23-24-19(20)32)16-18(27)22-12-8-10(25(28)29)4-5-11(12)21-16/h3-8,17,26H,1-2H3,(H,22,27)(H3,20,24,32)/b23-15-/t17-/m1/s1
InChIKeyVHKDCKMENDWRGL-XMSCMFJESA-N
MW458.46 g/mol
LogP1.12
Rot. Bonds7

About [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea

[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea (PubChem CID 136916584) has the molecular formula C19H18N6O6S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
PubChem CID136916584
Molecular FormulaC19H18N6O6S
Molecular Weight458.46 g/mol
Exact Mass458.10
IUPAC Name[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea
SMILESCOc1ccc([C@@H](O)/C(=N\NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O6S/c1-30-13-6-3-9(7-14(13)31-2)17(26)15(23-24-19(20)32)16-18(27)22-12-8-10(25(28)29)4-5-11(12)21-16/h3-8,17,26H,1-2H3,(H,22,27)(H3,20,24,32)/b23-15-/t17-/m1/s1
InChIKeyVHKDCKMENDWRGL-XMSCMFJESA-N
XLogP1.12
TPSA177.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Related Compounds

methyl N-[[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]carbamate
CID 4145412
[(E)-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 136890882
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
3-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethanehydrazonoyl]-7-nitro-1H-quinoxalin-2-one
CID 137065978
2-cyano-N-[(Z)-[2-(3,4-dichlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]acetamide
CID 137265827
N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea (CID 136916584) is [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea is COc1ccc([C@@H](O)/C(=N\NC(N)=S)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1OC.
What is the InChIKey of [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea?
The InChIKey is VHKDCKMENDWRGL-XMSCMFJESA-N. The full InChI is InChI=1S/C19H18N6O6S/c1-30-13-6-3-9(7-14(13)31-2)17(26)15(23-24-19(20)32)16-18(27)22-12-8-10(25(28)29)4-5-11(12)21-16/h3-8,17,26H,1-2H3,(H,22,27)(H3,20,24,32)/b23-15-/t17-/m1/s1.
What are the key properties of [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea?
[(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea has a molecular weight of 458.46 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]thiourea is sourced from PubChem (CID 136916584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).