N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline

C17H19N3O5S — CID 133471834

IUPACN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-25-17-11-14(6-7-16(17)20(21)22)18-12-13-4-2-5-15(10-13)19-8-3-9-26(19,23)24/h2,4-7,10-11,18H,3,8-9,12H2,1H3
InChIKeyWEGAEKGVFRZHPY-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.76
Rot. Bonds6

About N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline (PubChem CID 133471834) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline
PubChem CID133471834
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-25-17-11-14(6-7-16(17)20(21)22)18-12-13-4-2-5-15(10-13)19-8-3-9-26(19,23)24/h2,4-7,10-11,18H,3,8-9,12H2,1H3
InChIKeyWEGAEKGVFRZHPY-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.76
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

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]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133472023
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxy-4-nitroaniline
CID 63671286
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline (CID 133471834) is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline is COc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline?
The InChIKey is WEGAEKGVFRZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-17-11-14(6-7-16(17)20(21)22)18-12-13-4-2-5-15(10-13)19-8-3-9-26(19,23)24/h2,4-7,10-11,18H,3,8-9,12H2,1H3.
What are the key properties of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline?
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline has a molecular weight of 377.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 133471834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).