N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H13ClN2O3S — CID 31101372

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H13ClN2O3S/c18-11-7-10(8-13-16(11)23-6-5-22-13)17(21)19-9-15-20-12-3-1-2-4-14(12)24-15/h1-4,7-8H,5-6,9H2,(H,19,21)
InChIKeySBWJFLMXRLGCLK-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.65
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 31101372) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID31101372
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H13ClN2O3S/c18-11-7-10(8-13-16(11)23-6-5-22-13)17(21)19-9-15-20-12-3-1-2-4-14(12)24-15/h1-4,7-8H,5-6,9H2,(H,19,21)
InChIKeySBWJFLMXRLGCLK-UHFFFAOYSA-N
XLogP3.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide 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

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55457512
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
N-(1,3-benzothiazol-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 47007811
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71883745
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 38283803
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871
5-chloro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55707283

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 31101372) is N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCc1nc2ccccc2s1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is SBWJFLMXRLGCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c18-11-7-10(8-13-16(11)23-6-5-22-13)17(21)19-9-15-20-12-3-1-2-4-14(12)24-15/h1-4,7-8H,5-6,9H2,(H,19,21).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 31101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).