ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate

C23H24Cl2N2O5S — CID 69355381

IUPACethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCS(O)(O)CC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O5S/c1-2-32-23(29)21-20(22(28)26-9-11-33(30,31)12-10-26)16-5-3-4-6-19(16)27(21)14-15-7-8-17(24)18(25)13-15/h3-8,13,30-31H,2,9-12,14H2,1H3
InChIKeyRAPJIFBSNJSWMR-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.38
Rot. Bonds5

About ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate

ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate (PubChem CID 69355381) has the molecular formula C23H24Cl2N2O5S and a molecular weight of 511.43 g/mol. Its IUPAC name is ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
PubChem CID69355381
Molecular FormulaC23H24Cl2N2O5S
Molecular Weight511.43 g/mol
Exact Mass510.08
IUPAC Nameethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(C(=O)N2CCS(O)(O)CC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O5S/c1-2-32-23(29)21-20(22(28)26-9-11-33(30,31)12-10-26)16-5-3-4-6-19(16)27(21)14-15-7-8-17(24)18(25)13-15/h3-8,13,30-31H,2,9-12,14H2,1H3
InChIKeyRAPJIFBSNJSWMR-UHFFFAOYSA-N
XLogP5.38
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate (CID 69355381) is ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate is CCOC(=O)c1c(C(=O)N2CCS(O)(O)CC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate?
The InChIKey is RAPJIFBSNJSWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5S/c1-2-32-23(29)21-20(22(28)26-9-11-33(30,31)12-10-26)16-5-3-4-6-19(16)27(21)14-15-7-8-17(24)18(25)13-15/h3-8,13,30-31H,2,9-12,14H2,1H3.
What are the key properties of ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate?
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate has a molecular weight of 511.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate is sourced from PubChem (CID 69355381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).