4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol

C21H25ClN4O3S2 — CID 20527319

IUPAC4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol
SMILESCN1CCN(S(=O)(=O)c2cc(C3(O)CS/C(=N\c4ccccc4)N3C)ccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O3S2/c1-24-10-12-26(13-11-24)31(28,29)19-14-16(8-9-18(19)22)21(27)15-30-20(25(21)2)23-17-6-4-3-5-7-17/h3-9,14,27H,10-13,15H2,1-2H3/b23-20-
InChIKeyPANUCZKIINLYCZ-ATJXCDBQSA-N
MW481.04 g/mol
LogP2.79
Rot. Bonds4

About 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol

4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol (PubChem CID 20527319) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol
PubChem CID20527319
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC Name4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol
SMILESCN1CCN(S(=O)(=O)c2cc(C3(O)CS/C(=N\c4ccccc4)N3C)ccc2Cl)CC1
InChIInChI=1S/C21H25ClN4O3S2/c1-24-10-12-26(13-11-24)31(28,29)19-14-16(8-9-18(19)22)21(27)15-30-20(25(21)2)23-17-6-4-3-5-7-17/h3-9,14,27H,10-13,15H2,1-2H3/b23-20-
InChIKeyPANUCZKIINLYCZ-ATJXCDBQSA-N
XLogP2.79
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol (CID 20527319) is 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol is CN1CCN(S(=O)(=O)c2cc(C3(O)CS/C(=N\c4ccccc4)N3C)ccc2Cl)CC1.
What is the InChIKey of 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol?
The InChIKey is PANUCZKIINLYCZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/c1-24-10-12-26(13-11-24)31(28,29)19-14-16(8-9-18(19)22)21(27)15-30-20(25(21)2)23-17-6-4-3-5-7-17/h3-9,14,27H,10-13,15H2,1-2H3/b23-20-.
What are the key properties of 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol?
4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol has a molecular weight of 481.04 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-2-phenylimino-1,3-thiazolidin-4-ol is sourced from PubChem (CID 20527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).