N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H13ClN2O3S — CID 43952327

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H13ClN2O3S/c1-9-15(23-12-7-3-2-6-11(12)22-9)16(21)20-17-19-14-10(18)5-4-8-13(14)24-17/h2-9,15H,1H3,(H,19,20,21)
InChIKeyHVMIIFMLGQRVCF-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.12
Rot. Bonds2

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43952327) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43952327
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H13ClN2O3S/c1-9-15(23-12-7-3-2-6-11(12)22-9)16(21)20-17-19-14-10(18)5-4-8-13(14)24-17/h2-9,15H,1H3,(H,19,20,21)
InChIKeyHVMIIFMLGQRVCF-UHFFFAOYSA-N
XLogP4.12
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43952327) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HVMIIFMLGQRVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9-15(23-12-7-3-2-6-11(12)22-9)16(21)20-17-19-14-10(18)5-4-8-13(14)24-17/h2-9,15H,1H3,(H,19,20,21).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43952327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).