N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide

C17H17ClN2O3S3 — CID 22756422

IUPACN-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESCN1C(=S)SCC1(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H17ClN2O3S3/c1-20-16(24)25-11-17(20,21)13-7-8-14(18)15(9-13)26(22,23)19-10-12-5-3-2-4-6-12/h2-9,19,21H,10-11H2,1H3
InChIKeyBACBDVYIVLZSSL-UHFFFAOYSA-N
MW428.99 g/mol
LogP2.93
Rot. Bonds5

About N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide

N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide (PubChem CID 22756422) has the molecular formula C17H17ClN2O3S3 and a molecular weight of 428.99 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide
PubChem CID22756422
Molecular FormulaC17H17ClN2O3S3
Molecular Weight428.99 g/mol
Exact Mass428.01
IUPAC NameN-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESCN1C(=S)SCC1(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C17H17ClN2O3S3/c1-20-16(24)25-11-17(20,21)13-7-8-14(18)15(9-13)26(22,23)19-10-12-5-3-2-4-6-12/h2-9,19,21H,10-11H2,1H3
InChIKeyBACBDVYIVLZSSL-UHFFFAOYSA-N
XLogP2.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide (CID 22756422) is N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide is CN1C(=S)SCC1(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide?
The InChIKey is BACBDVYIVLZSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S3/c1-20-16(24)25-11-17(20,21)13-7-8-14(18)15(9-13)26(22,23)19-10-12-5-3-2-4-6-12/h2-9,19,21H,10-11H2,1H3.
What are the key properties of N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide?
N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide has a molecular weight of 428.99 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 22756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).