4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile

C13H12N2O4S3 — CID 19835094

IUPAC4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccccc2)c(C#N)s1
InChIInChI=1S/C13H12N2O4S3/c1-2-8-21(16,17)13-15-12(11(9-14)20-13)22(18,19)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
InChIKeyWSPCFXVZHBMSFC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.03
Rot. Bonds5

About 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile

4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile (PubChem CID 19835094) has the molecular formula C13H12N2O4S3 and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile
PubChem CID19835094
Molecular FormulaC13H12N2O4S3
Molecular Weight356.45 g/mol
Exact Mass356.00
IUPAC Name4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccccc2)c(C#N)s1
InChIInChI=1S/C13H12N2O4S3/c1-2-8-21(16,17)13-15-12(11(9-14)20-13)22(18,19)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
InChIKeyWSPCFXVZHBMSFC-UHFFFAOYSA-N
XLogP2.03
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 16413111
CID 16413111
CID 80187727
CID 80187727
CID 80190964
CID 80190964
CID 80191119
CID 80191119
CID 19835052
CID 19835052
CID 19835061
CID 19835061
CID 19835084
CID 19835084
CID 118511508
CID 118511508
CID 140887408
CID 140887408
CID 142666384
CID 142666384
CID 3700267
CID 3700267
CID 4963851
CID 4963851

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile (CID 19835094) is 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile is CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccccc2)c(C#N)s1.
What is the InChIKey of 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile?
The InChIKey is WSPCFXVZHBMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S3/c1-2-8-21(16,17)13-15-12(11(9-14)20-13)22(18,19)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile?
4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile has a molecular weight of 356.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 19835094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).