methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate

C21H23NO5S — CID 122653191

IUPACmethyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H23NO5S/c1-15-8-9-17(10-11-21(23)26-3)12-18(15)14-22-13-16(2)27-19-6-4-5-7-20(19)28(22,24)25/h4-12,16H,13-14H2,1-3H3/b11-10+
InChIKeyMMDCWEUEKZGHON-ZHACJKMWSA-N
MW401.48 g/mol
LogP3.15
Rot. Bonds4

About methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate (PubChem CID 122653191) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate
PubChem CID122653191
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H23NO5S/c1-15-8-9-17(10-11-21(23)26-3)12-18(15)14-22-13-16(2)27-19-6-4-5-7-20(19)28(22,24)25/h4-12,16H,13-14H2,1-3H3/b11-10+
InChIKeyMMDCWEUEKZGHON-ZHACJKMWSA-N
XLogP3.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
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 methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate (CID 122653191) is methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is MMDCWEUEKZGHON-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-8-9-17(10-11-21(23)26-3)12-18(15)14-22-13-16(2)27-19-6-4-5-7-20(19)28(22,24)25/h4-12,16H,13-14H2,1-3H3/b11-10+.
What are the key properties of methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 401.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 122653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).