2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole

C20H18ClN3O5S2 — CID 4825301

IUPAC2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3O5S2/c21-17-6-2-1-5-16(17)20-22-14(13-30-20)12-29-19-8-7-15(11-18(19)24(25)26)31(27,28)23-9-3-4-10-23/h1-2,5-8,11,13H,3-4,9-10,12H2
InChIKeyDMWYHNKHRLLMJU-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.74
Rot. Bonds7

About 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole (PubChem CID 4825301) has the molecular formula C20H18ClN3O5S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
PubChem CID4825301
Molecular FormulaC20H18ClN3O5S2
Molecular Weight479.97 g/mol
Exact Mass479.04
IUPAC Name2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C20H18ClN3O5S2/c21-17-6-2-1-5-16(17)20-22-14(13-30-20)12-29-19-8-7-15(11-18(19)24(25)26)31(27,28)23-9-3-4-10-23/h1-2,5-8,11,13H,3-4,9-10,12H2
InChIKeyDMWYHNKHRLLMJU-UHFFFAOYSA-N
XLogP4.74
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.74
H-Bond Donors ≤ 50
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-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804833
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804832
1-[4-[[(1R)-2,2-dichlorocyclopropyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 9353864
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole (CID 4825301) is 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole?
The InChIKey is DMWYHNKHRLLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S2/c21-17-6-2-1-5-16(17)20-22-14(13-30-20)12-29-19-8-7-15(11-18(19)24(25)26)31(27,28)23-9-3-4-10-23/h1-2,5-8,11,13H,3-4,9-10,12H2.
What are the key properties of 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole has a molecular weight of 479.97 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 4825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).