(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine

C16H15ClN2O4S2 — CID 7409650

IUPAC(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4S2/c1-11-2-7-14(10-15(11)19(20)21)25(22,23)18-8-9-24-16(18)12-3-5-13(17)6-4-12/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1
InChIKeyXVEMLTZHNOHROB-INIZCTEOSA-N
MW398.89 g/mol
LogP3.99
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine

(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine (PubChem CID 7409650) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
PubChem CID7409650
Molecular FormulaC16H15ClN2O4S2
Molecular Weight398.89 g/mol
Exact Mass398.02
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
SMILESCc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4S2/c1-11-2-7-14(10-15(11)19(20)21)25(22,23)18-8-9-24-16(18)12-3-5-13(17)6-4-12/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1
InChIKeyXVEMLTZHNOHROB-INIZCTEOSA-N
XLogP3.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.99
H-Bond Donors ≤ 50
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

(2S)-2-(4-bromophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 41057025
(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 2847064
2-(3-chlorophenyl)-3-(4-methyl-3,5-dinitrophenyl)sulfonyl-1,3-thiazolidine
CID 45076759
(2R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
CID 6991011
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
N-[4-[[2-(4-chlorophenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 654431
(2R)-2-(4-methoxy-3-nitrophenyl)-3-(3-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1104663
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
4-[[2-(4-chlorophenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1,2-oxazole
CID 122329632
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine (CID 7409650) is (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine is Cc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine?
The InChIKey is XVEMLTZHNOHROB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c1-11-2-7-14(10-15(11)19(20)21)25(22,23)18-8-9-24-16(18)12-3-5-13(17)6-4-12/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine?
(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine has a molecular weight of 398.89 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine is sourced from PubChem (CID 7409650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).