2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole

C17H14N2O3S3 — CID 2392091

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(SCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C17H14N2O3S3/c1-2-25(20,21)11-7-8-14-13(9-11)19-17(22-14)23-10-16-18-12-5-3-4-6-15(12)24-16/h3-9H,2,10H2,1H3
InChIKeyYWQNOUMAHZWOBP-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.52
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 2392091) has the molecular formula C17H14N2O3S3 and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID2392091
Molecular FormulaC17H14N2O3S3
Molecular Weight390.51 g/mol
Exact Mass390.02
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(SCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C17H14N2O3S3/c1-2-25(20,21)11-7-8-14-13(9-11)19-17(22-14)23-10-16-18-12-5-3-4-6-15(12)24-16/h3-9H,2,10H2,1H3
InChIKeyYWQNOUMAHZWOBP-UHFFFAOYSA-N
XLogP4.52
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
2-chloro-5-ethylsulfonyl-1,3-benzoxazole
CID 58906316
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 3948030
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2352833
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 38871508
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole (CID 2392091) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(SCc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is YWQNOUMAHZWOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S3/c1-2-25(20,21)11-7-8-14-13(9-11)19-17(22-14)23-10-16-18-12-5-3-4-6-15(12)24-16/h3-9H,2,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 390.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 2392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).