2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C20H19N3O3S3 — CID 38871508

IUPAC2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCc3csc(Cc4ccccc4)n3)nc2c1
InChIInChI=1S/C20H19N3O3S3/c1-23(2)29(24,25)16-8-9-18-17(11-16)22-20(26-18)28-13-15-12-27-19(21-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3
InChIKeyLGCQWRRMNSINHQ-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.42
Rot. Bonds7

About 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 38871508) has the molecular formula C20H19N3O3S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID38871508
Molecular FormulaC20H19N3O3S3
Molecular Weight445.59 g/mol
Exact Mass445.06
IUPAC Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(SCc3csc(Cc4ccccc4)n3)nc2c1
InChIInChI=1S/C20H19N3O3S3/c1-23(2)29(24,25)16-8-9-18-17(11-16)22-20(26-18)28-13-15-12-27-19(21-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3
InChIKeyLGCQWRRMNSINHQ-UHFFFAOYSA-N
XLogP4.42
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide with MolForge

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Related Compounds

2-((2-(1,3-Benzothiazol-2-ylsulfonyl)ethyl)thio)-1,3-benzoxazole
CID 1319216
N-(2-methoxyphenyl)-2-methylsulfanyl-1,3-benzoxazole-5-sulfonamide
CID 2339850
2-Ethylsulfanyl-5-morpholin-4-ylsulfonyl-1,3-benzoxazole
CID 2494474
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 666816
{4-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}acetonitrile
CID 914556
Ethyl 2-(5-{[(2-methoxyphenyl)amino]sulfonyl}benzoxazol-2-ylthio)acetate
CID 2338636
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 2339835
2-[(4-cyanophenyl)methylthio]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 2347046
2-[(5-Ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3-benzoxazole
CID 2367151
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 2377746
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2383742

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 38871508) is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(SCc3csc(Cc4ccccc4)n3)nc2c1.
What is the InChIKey of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is LGCQWRRMNSINHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S3/c1-23(2)29(24,25)16-8-9-18-17(11-16)22-20(26-18)28-13-15-12-27-19(21-15)10-14-6-4-3-5-7-14/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 445.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 38871508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).