ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate

C15H14ClNO2S — CID 24947858

IUPACethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC2C=CC(Cl)=CC21
InChIInChI=1S/C15H14ClNO2S/c1-2-19-15(18)17-11-5-3-4-6-13(11)20-14-8-7-10(16)9-12(14)17/h3-9,12,14H,2H2,1H3
InChIKeyZZPJTPBOJYUDSI-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.18
Rot. Bonds1

About ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate

ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate (PubChem CID 24947858) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
PubChem CID24947858
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Nameethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC2C=CC(Cl)=CC21
InChIInChI=1S/C15H14ClNO2S/c1-2-19-15(18)17-11-5-3-4-6-13(11)20-14-8-7-10(16)9-12(14)17/h3-9,12,14H,2H2,1H3
InChIKeyZZPJTPBOJYUDSI-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643934
ethyl N-[(4aR,10aR)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643935
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054336
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054338
1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
CID 736382
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 2238950
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate?
The IUPAC name of ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate (CID 24947858) is ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate?
The canonical SMILES for ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate is CCOC(=O)N1c2ccccc2SC2C=CC(Cl)=CC21.
What is the InChIKey of ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate?
The InChIKey is ZZPJTPBOJYUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-2-19-15(18)17-11-5-3-4-6-13(11)20-14-8-7-10(16)9-12(14)17/h3-9,12,14H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate?
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate has a molecular weight of 307.80 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate is sourced from PubChem (CID 24947858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).