3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide

C16H16ClN3O4S3 — CID 10151482

IUPAC3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCSC(=O)C2)s1
InChIInChI=1S/C16H16ClN3O4S3/c1-10-12(17)3-2-4-13(10)27(23,24)19-16-18-8-11(26-16)7-14(21)20-5-6-25-15(22)9-20/h2-4,8H,5-7,9H2,1H3,(H,18,19)
InChIKeyWDCCCANBOOGGOF-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.55
Rot. Bonds5

About 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide

3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10151482) has the molecular formula C16H16ClN3O4S3 and a molecular weight of 445.98 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10151482
Molecular FormulaC16H16ClN3O4S3
Molecular Weight445.98 g/mol
Exact Mass445.00
IUPAC Name3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCSC(=O)C2)s1
InChIInChI=1S/C16H16ClN3O4S3/c1-10-12(17)3-2-4-13(10)27(23,24)19-16-18-8-11(26-16)7-14(21)20-5-6-25-15(22)9-20/h2-4,8H,5-7,9H2,1H3,(H,18,19)
InChIKeyWDCCCANBOOGGOF-UHFFFAOYSA-N
XLogP2.55
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide (CID 10151482) is 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ncc(CC(=O)N2CCSC(=O)C2)s1.
What is the InChIKey of 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is WDCCCANBOOGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S3/c1-10-12(17)3-2-4-13(10)27(23,24)19-16-18-8-11(26-16)7-14(21)20-5-6-25-15(22)9-20/h2-4,8H,5-7,9H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 445.98 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[5-[2-oxo-2-(2-oxothiomorpholin-4-yl)ethyl]-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10151482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).