2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide

C17H16ClN3O6S — CID 43955576

IUPAC2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O6S/c1-27-16-10-11(20-7-2-8-28(20,25)26)4-6-15(16)19-17(22)13-9-12(21(23)24)3-5-14(13)18/h3-6,9-10H,2,7-8H2,1H3,(H,19,22)
InChIKeyKYNNOGHGHMRZNV-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.05
Rot. Bonds5

About 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide

2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide (PubChem CID 43955576) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
PubChem CID43955576
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
SMILESCOc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O6S/c1-27-16-10-11(20-7-2-8-28(20,25)26)4-6-15(16)19-17(22)13-9-12(21(23)24)3-5-14(13)18/h3-6,9-10H,2,7-8H2,1H3,(H,19,22)
InChIKeyKYNNOGHGHMRZNV-UHFFFAOYSA-N
XLogP3.05
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.05
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

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43955577
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 7482937
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 7627594
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]acetamide
CID 7627611
N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7498981
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]naphthalene-2-carboxamide
CID 7482934
ethyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627634
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 7627668
N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7499095
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
phenyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide (CID 43955576) is 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide is COc1cc(N2CCCS2(=O)=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide?
The InChIKey is KYNNOGHGHMRZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c1-27-16-10-11(20-7-2-8-28(20,25)26)4-6-15(16)19-17(22)13-9-12(21(23)24)3-5-14(13)18/h3-6,9-10H,2,7-8H2,1H3,(H,19,22).
What are the key properties of 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide?
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide has a molecular weight of 425.85 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide is sourced from PubChem (CID 43955576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).