[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C22H19ClN2O5S — CID 27737535

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cs1
InChIInChI=1S/C22H19ClN2O5S/c1-14(26)25(17-6-3-2-4-7-17)22-24-16(13-31-22)12-30-21(27)15-10-18(23)20-19(11-15)28-8-5-9-29-20/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3
InChIKeyXHRGRVPCDRXYFU-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.00
Rot. Bonds5

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 27737535) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID27737535
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cs1
InChIInChI=1S/C22H19ClN2O5S/c1-14(26)25(17-6-3-2-4-7-17)22-24-16(13-31-22)12-30-21(27)15-10-18(23)20-19(11-15)28-8-5-9-29-20/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3
InChIKeyXHRGRVPCDRXYFU-UHFFFAOYSA-N
XLogP5.00
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 55391377
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825588
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 38021766
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367348

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 27737535) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is XHRGRVPCDRXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-14(26)25(17-6-3-2-4-7-17)22-24-16(13-31-22)12-30-21(27)15-10-18(23)20-19(11-15)28-8-5-9-29-20/h2-4,6-7,10-11,13H,5,8-9,12H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 27737535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).