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

C14H13ClN2O4S3 — CID 46838004

IUPAC2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O4S3/c15-10-1-3-11(4-2-10)24(20,21)13-8-16-7-12(13)23(18,19)9-14-17-5-6-22-14/h1-4,7-8,16H,5-6,9H2
InChIKeyNGHZORLFEAELND-UHFFFAOYSA-N
MW404.92 g/mol
LogP2.42
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (PubChem CID 46838004) has the molecular formula C14H13ClN2O4S3 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
PubChem CID46838004
Molecular FormulaC14H13ClN2O4S3
Molecular Weight404.92 g/mol
Exact Mass403.97
IUPAC Name2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
SMILESO=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O4S3/c15-10-1-3-11(4-2-10)24(20,21)13-8-16-7-12(13)23(18,19)9-14-17-5-6-22-14/h1-4,7-8,16H,5-6,9H2
InChIKeyNGHZORLFEAELND-UHFFFAOYSA-N
XLogP2.42
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole (CID 46838004) is 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is O=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
The InChIKey is NGHZORLFEAELND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S3/c15-10-1-3-11(4-2-10)24(20,21)13-8-16-7-12(13)23(18,19)9-14-17-5-6-22-14/h1-4,7-8,16H,5-6,9H2.
What are the key properties of 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole?
2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 404.92 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 46838004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).