5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine

C15H15BrN4O4S — CID 133471773

IUPAC5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H15BrN4O4S/c16-12-8-14(20(21)22)15(18-10-12)17-9-11-3-1-4-13(7-11)19-5-2-6-25(19,23)24/h1,3-4,7-8,10H,2,5-6,9H2,(H,17,18)
InChIKeyNJZAJOMIFNIWIO-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.90
Rot. Bonds5

About 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine

5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine (PubChem CID 133471773) has the molecular formula C15H15BrN4O4S and a molecular weight of 427.28 g/mol. Its IUPAC name is 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
PubChem CID133471773
Molecular FormulaC15H15BrN4O4S
Molecular Weight427.28 g/mol
Exact Mass426.00
IUPAC Name5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H15BrN4O4S/c16-12-8-14(20(21)22)15(18-10-12)17-9-11-3-1-4-13(7-11)19-5-2-6-25(19,23)24/h1,3-4,7-8,10H,2,5-6,9H2,(H,17,18)
InChIKeyNJZAJOMIFNIWIO-UHFFFAOYSA-N
XLogP2.90
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
7-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]quinolin-4-amine
CID 133471893
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline
CID 133471834
2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline
CID 133471937
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133472023
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-7H-purin-6-amine
CID 133472021
3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]-1-ethylpyrazin-2-one
CID 133471844
6,7-dichloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]quinoxalin-2-amine
CID 133471803
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
5-bromo-3-chloro-N-[(3-nitrophenyl)methyl]pyridin-2-amine
CID 103580153
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine (CID 133471773) is 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1NCc1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine?
The InChIKey is NJZAJOMIFNIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O4S/c16-12-8-14(20(21)22)15(18-10-12)17-9-11-3-1-4-13(7-11)19-5-2-6-25(19,23)24/h1,3-4,7-8,10H,2,5-6,9H2,(H,17,18).
What are the key properties of 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine?
5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine has a molecular weight of 427.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133471773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).