N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H13ClN2O4S — CID 3161344

IUPACN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2cc1Cl
InChIInChI=1S/C17H13ClN2O4S/c1-22-13-8-15-11(7-10(13)18)19-17(25-15)20-16(21)9-2-3-12-14(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3,(H,19,20,21)
InChIKeyHKBNRDNAEBXWHU-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.98
Rot. Bonds3

About N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3161344) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3161344
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2cc1Cl
InChIInChI=1S/C17H13ClN2O4S/c1-22-13-8-15-11(7-10(13)18)19-17(25-15)20-16(21)9-2-3-12-14(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3,(H,19,20,21)
InChIKeyHKBNRDNAEBXWHU-UHFFFAOYSA-N
XLogP3.98
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 3582023
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565461
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17427560

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3161344) is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2cc1Cl.
What is the InChIKey of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is HKBNRDNAEBXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-22-13-8-15-11(7-10(13)18)19-17(25-15)20-16(21)9-2-3-12-14(6-9)24-5-4-23-12/h2-3,6-8H,4-5H2,1H3,(H,19,20,21).
What are the key properties of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 376.82 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3161344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).