4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole

C21H20ClNO5S2 — CID 47069443

IUPAC4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C21H20ClNO5S2/c22-18-9-15(10-19-21(18)27-8-4-7-26-19)13-30(24,25)14-16-12-29-20(23-16)11-28-17-5-2-1-3-6-17/h1-3,5-6,9-10,12H,4,7-8,11,13-14H2
InChIKeyKYTSIHHJDDYYGW-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.65
Rot. Bonds7

About 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole

4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole (PubChem CID 47069443) has the molecular formula C21H20ClNO5S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole
PubChem CID47069443
Molecular FormulaC21H20ClNO5S2
Molecular Weight465.98 g/mol
Exact Mass465.05
IUPAC Name4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C21H20ClNO5S2/c22-18-9-15(10-19-21(18)27-8-4-7-26-19)13-30(24,25)14-16-12-29-20(23-16)11-28-17-5-2-1-3-6-17/h1-3,5-6,9-10,12H,4,7-8,11,13-14H2
InChIKeyKYTSIHHJDDYYGW-UHFFFAOYSA-N
XLogP4.65
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole
CID 86989623
2-[(4-chlorophenoxy)methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonylmethyl]-1,3-thiazole
CID 129368107
5-chloro-7-[(4-methylsulfonylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 51202671
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 71899929
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737535
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)acetamide
CID 56579626
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55445857
2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55989056
N-[2-(dimethylamino)ethyl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 110316414
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole (CID 47069443) is 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole is O=S(=O)(Cc1cc(Cl)c2c(c1)OCCCO2)Cc1csc(COc2ccccc2)n1.
What is the InChIKey of 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
The InChIKey is KYTSIHHJDDYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5S2/c22-18-9-15(10-19-21(18)27-8-4-7-26-19)13-30(24,25)14-16-12-29-20(23-16)11-28-17-5-2-1-3-6-17/h1-3,5-6,9-10,12H,4,7-8,11,13-14H2.
What are the key properties of 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole?
4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole has a molecular weight of 465.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole is sourced from PubChem (CID 47069443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).