N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C17H18ClN3O3S3 — CID 16558624

IUPACN-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H18ClN3O3S3/c1-12-13(18)5-3-6-14(12)19-17-21(8-10-26-17)15(22)11-20(2)27(23,24)16-7-4-9-25-16/h3-7,9H,8,10-11H2,1-2H3/b19-17-
InChIKeyDJTUUBQPZKZWGD-ZPHPHTNESA-N
MW444.00 g/mol
LogP3.59
Rot. Bonds5

About N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 16558624) has the molecular formula C17H18ClN3O3S3 and a molecular weight of 444.00 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID16558624
Molecular FormulaC17H18ClN3O3S3
Molecular Weight444.00 g/mol
Exact Mass443.02
IUPAC NameN-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H18ClN3O3S3/c1-12-13(18)5-3-6-14(12)19-17-21(8-10-26-17)15(22)11-20(2)27(23,24)16-7-4-9-25-16/h3-7,9H,8,10-11H2,1-2H3/b19-17-
InChIKeyDJTUUBQPZKZWGD-ZPHPHTNESA-N
XLogP3.59
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 16557252
4-chloro-N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 16551169
N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 16560718
N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide
CID 16560719
1-[2-(3-Chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one
CID 18275591
1-[3-[2-(3-Chloro-2-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 23827866
1-[3-[2-(3-Chloro-4-methylphenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
CID 23828812
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 29954878
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethyl-N-(2-methylphenyl)acetamide
CID 30769720
N-(3-chloro-2-methylphenyl)-N-[2-(thiophen-2-ylsulfonylamino)ethyl]acetamide
CID 113059786

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 16558624) is N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN(C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is DJTUUBQPZKZWGD-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18ClN3O3S3/c1-12-13(18)5-3-6-14(12)19-17-21(8-10-26-17)15(22)11-20(2)27(23,24)16-7-4-9-25-16/h3-7,9H,8,10-11H2,1-2H3/b19-17-.
What are the key properties of N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 444.00 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 16558624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).