4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide

C22H16N4O4S2 — CID 2293558

IUPAC4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4S2/c1-30-19-10-9-14(11-18(19)26(28)29)20(27)24-21(31)25-22-23-17(12-32-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,23,24,25,27,31)
InChIKeyOKAIRAJUYSJDPR-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.01
Rot. Bonds5

About 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide

4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide (PubChem CID 2293558) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
PubChem CID2293558
Molecular FormulaC22H16N4O4S2
Molecular Weight464.53 g/mol
Exact Mass464.06
IUPAC Name4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4S2/c1-30-19-10-9-14(11-18(19)26(28)29)20(27)24-21(31)25-22-23-17(12-32-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,23,24,25,27,31)
InChIKeyOKAIRAJUYSJDPR-UHFFFAOYSA-N
XLogP5.01
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114137
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23884537
4-ethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 55677206
4-methoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 7917259
4-methoxy-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 8924132
4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2285767
4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23912060
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 7921823
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55677425
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2294024
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide (CID 2293558) is 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is OKAIRAJUYSJDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c1-30-19-10-9-14(11-18(19)26(28)29)20(27)24-21(31)25-22-23-17(12-32-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,23,24,25,27,31).
What are the key properties of 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 464.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 2293558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).