methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate

C27H30N4O4S — CID 136952965

IUPACmethyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cccc(CN(C)Cc2cc(-c3nc4ccccc4s3)cc(OC)c2O)n1
InChIInChI=1S/C27H30N4O4S/c1-30(15-20-8-7-9-21(28-20)16-31(2)17-25(32)35-4)14-19-12-18(13-23(34-3)26(19)33)27-29-22-10-5-6-11-24(22)36-27/h5-13,33H,14-17H2,1-4H3
InChIKeyUSEMUBOBLDRLJK-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.31
Rot. Bonds10

About methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate

methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate (PubChem CID 136952965) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate
PubChem CID136952965
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Namemethyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cccc(CN(C)Cc2cc(-c3nc4ccccc4s3)cc(OC)c2O)n1
InChIInChI=1S/C27H30N4O4S/c1-30(15-20-8-7-9-21(28-20)16-31(2)17-25(32)35-4)14-19-12-18(13-23(34-3)26(19)33)27-29-22-10-5-6-11-24(22)36-27/h5-13,33H,14-17H2,1-4H3
InChIKeyUSEMUBOBLDRLJK-UHFFFAOYSA-N
XLogP4.31
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate (CID 136952965) is methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1cccc(CN(C)Cc2cc(-c3nc4ccccc4s3)cc(OC)c2O)n1.
What is the InChIKey of methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate?
The InChIKey is USEMUBOBLDRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-30(15-20-8-7-9-21(28-20)16-31(2)17-25(32)35-4)14-19-12-18(13-23(34-3)26(19)33)27-29-22-10-5-6-11-24(22)36-27/h5-13,33H,14-17H2,1-4H3.
What are the key properties of methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate?
methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate has a molecular weight of 506.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate is sourced from PubChem (CID 136952965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).