(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone

C28H29ClN2O5S — CID 18984420

IUPAC(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H25ClN2OS.C4H4O4/c1-3-26(4-2)16-23(28)27-15-22(18-9-12-19(25)13-10-18)29-21-14-11-17-7-5-6-8-20(17)24(21)27;5-3(6)1-2-4(7)8/h5-14,22H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCUIPQTKLEQAFOR-WLHGVMLRSA-N
MW541.07 g/mol
LogP5.73
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone

(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone (PubChem CID 18984420) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone
PubChem CID18984420
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H25ClN2OS.C4H4O4/c1-3-26(4-2)16-23(28)27-15-22(18-9-12-19(25)13-10-18)29-21-14-11-17-7-5-6-8-20(17)24(21)27;5-3(6)1-2-4(7)8/h5-14,22H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCUIPQTKLEQAFOR-WLHGVMLRSA-N
XLogP5.73
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone?
The IUPAC name of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone (CID 18984420) is (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone?
The canonical SMILES for (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CC(c2ccc(Cl)cc2)Sc2ccc3ccccc3c21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone?
The InChIKey is CUIPQTKLEQAFOR-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H25ClN2OS.C4H4O4/c1-3-26(4-2)16-23(28)27-15-22(18-9-12-19(25)13-10-18)29-21-14-11-17-7-5-6-8-20(17)24(21)27;5-3(6)1-2-4(7)8/h5-14,22H,3-4,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone?
(E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone has a molecular weight of 541.07 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-2,3-dihydrobenzo[f][1,4]benzothiazin-1-yl]-2-(diethylamino)ethanone is sourced from PubChem (CID 18984420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).