2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline

C17H18ClN3O4S — CID 133471937

IUPAC2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4S/c1-12-8-16(15(18)10-17(12)21(22)23)19-11-13-4-2-5-14(9-13)20-6-3-7-26(20,24)25/h2,4-5,8-10,19H,3,6-7,11H2,1H3
InChIKeyFQOYGSGINZKYNA-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.71
Rot. Bonds5

About 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline

2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline (PubChem CID 133471937) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline
PubChem CID133471937
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4S/c1-12-8-16(15(18)10-17(12)21(22)23)19-11-13-4-2-5-14(9-13)20-6-3-7-26(20,24)25/h2,4-5,8-10,19H,3,6-7,11H2,1H3
InChIKeyFQOYGSGINZKYNA-UHFFFAOYSA-N
XLogP3.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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]-3-methoxy-4-nitroaniline
CID 133471834
5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
CID 133471773
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
5-(2-chlorophenyl)-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 133471957
2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
CID 133434046
7-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]quinolin-4-amine
CID 133471893
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
3-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylamino]-1-ethylpyrazin-2-one
CID 133471844
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanesulfonamide
CID 7627398
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
CID 103269471
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133471767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline?
The IUPAC name of 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline (CID 133471937) is 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline is Cc1cc(NCc2cccc(N3CCCS3(=O)=O)c2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline?
The InChIKey is FQOYGSGINZKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-12-8-16(15(18)10-17(12)21(22)23)19-11-13-4-2-5-14(9-13)20-6-3-7-26(20,24)25/h2,4-5,8-10,19H,3,6-7,11H2,1H3.
What are the key properties of 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline?
2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline has a molecular weight of 395.87 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline is sourced from PubChem (CID 133471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).