3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide

C22H17N5O4S — CID 5435293

IUPAC3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
SMILESCn1ccnc1Sc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O4S/c1-26-9-8-23-22(26)32-20-7-6-14(10-18(20)27(30)31)13-24-25-21(29)17-11-15-4-2-3-5-16(15)12-19(17)28/h2-13,28H,1H3,(H,25,29)/b24-13-
InChIKeyVKHHAILVLOWOQI-CFRMEGHHSA-N
MW447.48 g/mol
LogP4.10
Rot. Bonds6

About 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide

3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 5435293) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
PubChem CID5435293
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC Name3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
SMILESCn1ccnc1Sc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O4S/c1-26-9-8-23-22(26)32-20-7-6-14(10-18(20)27(30)31)13-24-25-21(29)17-11-15-4-2-3-5-16(15)12-19(17)28/h2-13,28H,1H3,(H,25,29)/b24-13-
InChIKeyVKHHAILVLOWOQI-CFRMEGHHSA-N
XLogP4.10
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

3-hydroxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3883204
3-hydroxy-N-[(E)-(3-hydroxy-4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 146510329
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5431937
N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
CID 6416524
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135606510
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
3-hydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6870532
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide (CID 5435293) is 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide is Cn1ccnc1Sc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide?
The InChIKey is VKHHAILVLOWOQI-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-26-9-8-23-22(26)32-20-7-6-14(10-18(20)27(30)31)13-24-25-21(29)17-11-15-4-2-3-5-16(15)12-19(17)28/h2-13,28H,1H3,(H,25,29)/b24-13-.
What are the key properties of 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide?
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 5435293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).