4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C20H16ClN5O4S — CID 17203076

IUPAC4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1cccc(N2CC(c3nnc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])s3)CC2=O)c1
InChIInChI=1S/C20H16ClN5O4S/c1-11-3-2-4-14(7-11)25-10-12(8-17(25)27)19-23-24-20(31-19)22-18(28)15-6-5-13(21)9-16(15)26(29)30/h2-7,9,12H,8,10H2,1H3,(H,22,24,28)
InChIKeyDVVCWAXXRHYXCX-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.18
Rot. Bonds5

About 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 17203076) has the molecular formula C20H16ClN5O4S and a molecular weight of 457.90 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID17203076
Molecular FormulaC20H16ClN5O4S
Molecular Weight457.90 g/mol
Exact Mass457.06
IUPAC Name4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1cccc(N2CC(c3nnc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])s3)CC2=O)c1
InChIInChI=1S/C20H16ClN5O4S/c1-11-3-2-4-14(7-11)25-10-12(8-17(25)27)19-23-24-20(31-19)22-18(28)15-6-5-13(21)9-16(15)26(29)30/h2-7,9,12H,8,10H2,1H3,(H,22,24,28)
InChIKeyDVVCWAXXRHYXCX-UHFFFAOYSA-N
XLogP4.18
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203082
3-methyl-2-nitro-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17203899
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 29063724
N-[5-[(3S)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 27262189
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
4,5-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203320
2,2-dimethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17203656
2-(2,4-dichlorophenoxy)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203827
2,5-dichloro-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203217
4-chloro-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 17203345
N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]butanamide
CID 17203961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 17203076) is 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is Cc1cccc(N2CC(c3nnc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])s3)CC2=O)c1.
What is the InChIKey of 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is DVVCWAXXRHYXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4S/c1-11-3-2-4-14(7-11)25-10-12(8-17(25)27)19-23-24-20(31-19)22-18(28)15-6-5-13(21)9-16(15)26(29)30/h2-7,9,12H,8,10H2,1H3,(H,22,24,28).
What are the key properties of 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 457.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 17203076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).