4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole

C16H18ClNO4S2 — CID 86989623

IUPAC4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CS(=O)(=O)Cc2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C16H18ClNO4S2/c1-2-3-15-18-12(8-23-15)10-24(19,20)9-11-6-13(17)16-14(7-11)21-4-5-22-16/h6-8H,2-5,9-10H2,1H3
InChIKeyUDBQVDCRIIESAC-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.64
Rot. Bonds6

About 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole

4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole (PubChem CID 86989623) has the molecular formula C16H18ClNO4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole
PubChem CID86989623
Molecular FormulaC16H18ClNO4S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC Name4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(CS(=O)(=O)Cc2cc(Cl)c3c(c2)OCCO3)cs1
InChIInChI=1S/C16H18ClNO4S2/c1-2-3-15-18-12(8-23-15)10-24(19,20)9-11-6-13(17)16-14(7-11)21-4-5-22-16/h6-8H,2-5,9-10H2,1H3
InChIKeyUDBQVDCRIIESAC-UHFFFAOYSA-N
XLogP3.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole (CID 86989623) is 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole is CCCc1nc(CS(=O)(=O)Cc2cc(Cl)c3c(c2)OCCO3)cs1.
What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole?
The InChIKey is UDBQVDCRIIESAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S2/c1-2-3-15-18-12(8-23-15)10-24(19,20)9-11-6-13(17)16-14(7-11)21-4-5-22-16/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole?
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole has a molecular weight of 387.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfonylmethyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 86989623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).