ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate

C22H17ClN2O3S — CID 28572191

IUPACethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1Cl
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-21(26)15-12-11-14(13-16(15)23)24-22(27)25-17-7-3-5-9-19(17)29-20-10-6-4-8-18(20)25/h3-13H,2H2,1H3,(H,24,27)
InChIKeyJOZJKBKBUGAYFY-UHFFFAOYSA-N
MW424.91 g/mol
LogP6.35
Rot. Bonds3

About ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate

ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate (PubChem CID 28572191) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
PubChem CID28572191
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1Cl
InChIInChI=1S/C22H17ClN2O3S/c1-2-28-21(26)15-12-11-14(13-16(15)23)24-22(27)25-17-7-3-5-9-19(17)29-20-10-6-4-8-18(20)25/h3-13H,2H2,1H3,(H,24,27)
InChIKeyJOZJKBKBUGAYFY-UHFFFAOYSA-N
XLogP6.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
ethyl 2-chloro-4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 28564603
N-(4-butan-2-ylphenyl)phenothiazine-10-carboxamide
CID 2936908
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
N-[3-(methoxymethyl)phenyl]phenothiazine-10-carboxamide
CID 56923247
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
CID 28566816
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 28578245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate?
The IUPAC name of ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate (CID 28572191) is ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate?
The InChIKey is JOZJKBKBUGAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-2-28-21(26)15-12-11-14(13-16(15)23)24-22(27)25-17-7-3-5-9-19(17)29-20-10-6-4-8-18(20)25/h3-13H,2H2,1H3,(H,24,27).
What are the key properties of ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate?
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate has a molecular weight of 424.91 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate is sourced from PubChem (CID 28572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).