4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide

C21H14ClN3O3S — CID 126485522

IUPAC4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H14ClN3O3S/c22-16-17(19(27)15-4-2-1-3-14(15)18(16)26)24-11-12-5-7-13(8-6-12)20(28)25-21-23-9-10-29-21/h1-10,24H,11H2,(H,23,25,28)
InChIKeyYIFPNDQTOLYZTR-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.01
Rot. Bonds5

About 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide

4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 126485522) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID126485522
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H14ClN3O3S/c22-16-17(19(27)15-4-2-1-3-14(15)18(16)26)24-11-12-5-7-13(8-6-12)20(28)25-21-23-9-10-29-21/h1-10,24H,11H2,(H,23,25,28)
InChIKeyYIFPNDQTOLYZTR-UHFFFAOYSA-N
XLogP4.01
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 940171
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 42580746
4-[(2-chlorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 8814256
4-(2-phenylethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 4956346
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
4-amino-3-phenyl-N-(1,3-thiazol-2-yl)benzamide
CID 86046995
4-(1H-pyrazol-4-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 110464300
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 39042783
1-[(3,4-dichlorophenyl)methyl]-6-oxo-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 8698366
N-(1,3-thiazol-2-yl)-2H-benzotriazole-5-carboxamide
CID 18276930

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide (CID 126485522) is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is YIFPNDQTOLYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c22-16-17(19(27)15-4-2-1-3-14(15)18(16)26)24-11-12-5-7-13(8-6-12)20(28)25-21-23-9-10-29-21/h1-10,24H,11H2,(H,23,25,28).
What are the key properties of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide?
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 423.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 126485522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).