8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide

C21H15ClN2O4S2 — CID 57484997

IUPAC8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3sc4cc5c(cc4c3Cl)OCCO5)n2)cc1
InChIInChI=1S/C21H15ClN2O4S2/c1-26-12-4-2-11(3-5-12)14-10-29-21(23-14)24-20(25)19-18(22)13-8-15-16(9-17(13)30-19)28-7-6-27-15/h2-5,8-10H,6-7H2,1H3,(H,23,24,25)
InChIKeyQFNFJGVGIZOLFB-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.71
Rot. Bonds4

About 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide

8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide (PubChem CID 57484997) has the molecular formula C21H15ClN2O4S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
PubChem CID57484997
Molecular FormulaC21H15ClN2O4S2
Molecular Weight458.95 g/mol
Exact Mass458.02
IUPAC Name8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3sc4cc5c(cc4c3Cl)OCCO5)n2)cc1
InChIInChI=1S/C21H15ClN2O4S2/c1-26-12-4-2-11(3-5-12)14-10-29-21(23-14)24-20(25)19-18(22)13-8-15-16(9-17(13)30-19)28-7-6-27-15/h2-5,8-10H,6-7H2,1H3,(H,23,24,25)
InChIKeyQFNFJGVGIZOLFB-UHFFFAOYSA-N
XLogP5.71
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3403024
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915
3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225668
6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192774
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110503340
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-6-methoxypyridine-3-carboxamide
CID 17455400
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxy-5-methylbenzamide
CID 34053840
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 2127477
(3R)-3-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 42494706
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide?
The IUPAC name of 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide (CID 57484997) is 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide.
What is the SMILES notation for 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide?
The canonical SMILES for 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide is COc1ccc(-c2csc(NC(=O)c3sc4cc5c(cc4c3Cl)OCCO5)n2)cc1.
What is the InChIKey of 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide?
The InChIKey is QFNFJGVGIZOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S2/c1-26-12-4-2-11(3-5-12)14-10-29-21(23-14)24-20(25)19-18(22)13-8-15-16(9-17(13)30-19)28-7-6-27-15/h2-5,8-10H,6-7H2,1H3,(H,23,24,25).
What are the key properties of 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide?
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide is sourced from PubChem (CID 57484997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).