3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid

C30H34N4O4S — CID 118188776

IUPAC3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C30H34N4O4S/c1-5-20-13-23(15-27-30(20)33(4)32-31-27)26(16-29(35)36)22-12-11-19(3)24(14-22)18-34-17-21(6-2)25-9-7-8-10-28(25)39(34,37)38/h7-15,21,26H,5-6,16-18H2,1-4H3,(H,35,36)
InChIKeyHDSGXFUZBKRVOM-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.14
Rot. Bonds8

About 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118188776) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118188776
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIInChI=1S/C30H34N4O4S/c1-5-20-13-23(15-27-30(20)33(4)32-31-27)26(16-29(35)36)22-12-11-19(3)24(14-22)18-34-17-21(6-2)25-9-7-8-10-28(25)39(34,37)38/h7-15,21,26H,5-6,16-18H2,1-4H3,(H,35,36)
InChIKeyHDSGXFUZBKRVOM-UHFFFAOYSA-N
XLogP5.14
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid (CID 118188776) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid is CCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)c4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is HDSGXFUZBKRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-5-20-13-23(15-27-30(20)33(4)32-31-27)26(16-29(35)36)22-12-11-19(3)24(14-22)18-34-17-21(6-2)25-9-7-8-10-28(25)39(34,37)38/h7-15,21,26H,5-6,16-18H2,1-4H3,(H,35,36).
What are the key properties of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 546.69 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)methyl]-4-methylphenyl]-3-(7-ethyl-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118188776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).