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

C16H14ClN3O5S — CID 7495701

IUPACN-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5S/c17-13-7-6-11(10-15(13)19-8-3-9-26(19,24)25)18-16(21)12-4-1-2-5-14(12)20(22)23/h1-2,4-7,10H,3,8-9H2,(H,18,21)
InChIKeyCSMLSLNVLBBQKA-UHFFFAOYSA-N
MW395.82 g/mol
LogP3.04
Rot. Bonds4

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

N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 7495701) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide
PubChem CID7495701
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC NameN-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O5S/c17-13-7-6-11(10-15(13)19-8-3-9-26(19,24)25)18-16(21)12-4-1-2-5-14(12)20(22)23/h1-2,4-7,10H,3,8-9H2,(H,18,21)
InChIKeyCSMLSLNVLBBQKA-UHFFFAOYSA-N
XLogP3.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.04
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-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methylbenzamide
CID 7638884
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
2-chloro-N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-fluorobenzamide
CID 7483310
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
CID 7553469
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
2,5-dichloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482807
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 7483299
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-2-fluorobenzamide
CID 112505896
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide (CID 7495701) is N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide is O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is CSMLSLNVLBBQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c17-13-7-6-11(10-15(13)19-8-3-9-26(19,24)25)18-16(21)12-4-1-2-5-14(12)20(22)23/h1-2,4-7,10H,3,8-9H2,(H,18,21).
What are the key properties of N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide?
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 395.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 7495701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).