3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C21H22FN3O3S2 — CID 4024830

IUPAC3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(C(=O)C=Cc2ccc(F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1
InChIInChI=1S/C21H22FN3O3S2/c1-15-14-25(20(26)12-9-16-7-10-17(22)11-8-16)21(29-15)23-18-5-4-6-19(13-18)30(27,28)24(2)3/h4-13,15H,14H2,1-3H3/b12-9?,23-21-
InChIKeyWYKHVMXJEOKGBX-JVPSZMRZSA-N
MW447.56 g/mol
LogP3.74
Rot. Bonds5

About 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 4024830) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID4024830
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(C(=O)C=Cc2ccc(F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1
InChIInChI=1S/C21H22FN3O3S2/c1-15-14-25(20(26)12-9-16-7-10-17(22)11-8-16)21(29-15)23-18-5-4-6-19(13-18)30(27,28)24(2)3/h4-13,15H,14H2,1-3H3/b12-9?,23-21-
InChIKeyWYKHVMXJEOKGBX-JVPSZMRZSA-N
XLogP3.74
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 4024830) is 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CC1CN(C(=O)C=Cc2ccc(F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1.
What is the InChIKey of 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WYKHVMXJEOKGBX-JVPSZMRZSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-15-14-25(20(26)12-9-16-7-10-17(22)11-8-16)21(29-15)23-18-5-4-6-19(13-18)30(27,28)24(2)3/h4-13,15H,14H2,1-3H3/b12-9?,23-21-.
What are the key properties of 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4-fluorophenyl)prop-2-enoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4024830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).