2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

C15H16N2O4S3 — CID 46838003

IUPAC2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C15H16N2O4S3/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyPEWNBGBGAKWNRJ-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.07
Rot. Bonds5

About 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole

2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 46838003) has the molecular formula C15H16N2O4S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID46838003
Molecular FormulaC15H16N2O4S3
Molecular Weight384.50 g/mol
Exact Mass384.03
IUPAC Name2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCS2)cc1
InChIInChI=1S/C15H16N2O4S3/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyPEWNBGBGAKWNRJ-UHFFFAOYSA-N
XLogP2.07
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 46838003) is 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCS2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is PEWNBGBGAKWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S3/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 384.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 46838003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).