ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate

C18H19ClN2O3S — CID 51643934

IUPACethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
SMILESCCOC(=O)NC1=C[C@H]2[C@H](C=C1)Sc1ccccc1N2C(=O)CCCl
InChIInChI=1S/C18H19ClN2O3S/c1-2-24-18(23)20-12-7-8-16-14(11-12)21(17(22)9-10-19)13-5-3-4-6-15(13)25-16/h3-8,11,14,16H,2,9-10H2,1H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyJMDCXLWRYKPMHW-HOCLYGCPSA-N
MW378.88 g/mol
LogP3.69
Rot. Bonds4

About ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate

ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate (PubChem CID 51643934) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
PubChem CID51643934
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Nameethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
SMILESCCOC(=O)NC1=C[C@H]2[C@H](C=C1)Sc1ccccc1N2C(=O)CCCl
InChIInChI=1S/C18H19ClN2O3S/c1-2-24-18(23)20-12-7-8-16-14(11-12)21(17(22)9-10-19)13-5-3-4-6-15(13)25-16/h3-8,11,14,16H,2,9-10H2,1H3,(H,20,23)/t14-,16-/m0/s1
InChIKeyJMDCXLWRYKPMHW-HOCLYGCPSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(4aR,10aR)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643935
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
1-[(4aS,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-chloroethanone
CID 736382
ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
CID 3136468
2-[(4aS,10aS)-10-methyl-4a,10a-dihydrophenothiazin-2-yl]acetamide
CID 94162766
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054336
ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 2238950
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054338
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
CID 43834221

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate?
The IUPAC name of ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate (CID 51643934) is ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate is CCOC(=O)NC1=C[C@H]2[C@H](C=C1)Sc1ccccc1N2C(=O)CCCl.
What is the InChIKey of ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate?
The InChIKey is JMDCXLWRYKPMHW-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-24-18(23)20-12-7-8-16-14(11-12)21(17(22)9-10-19)13-5-3-4-6-15(13)25-16/h3-8,11,14,16H,2,9-10H2,1H3,(H,20,23)/t14-,16-/m0/s1.
What are the key properties of ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate?
ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate has a molecular weight of 378.88 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4aS,10aS)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate is sourced from PubChem (CID 51643934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).