2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid

C31H29N5O4S — CID 136666746

IUPAC2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C31H29N5O4S/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25/h2-13,39H,14-19H2,1H3,(H,37,38)
InChIKeyNCAQPQWLZSGEHH-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.07
Rot. Bonds6

About 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid

2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid (PubChem CID 136666746) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
PubChem CID136666746
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC Name2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C31H29N5O4S/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25/h2-13,39H,14-19H2,1H3,(H,37,38)
InChIKeyNCAQPQWLZSGEHH-UHFFFAOYSA-N
XLogP5.07
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid?
The IUPAC name of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid (CID 136666746) is 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid.
What is the SMILES notation for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid?
The canonical SMILES for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.
What is the InChIKey of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid?
The InChIKey is NCAQPQWLZSGEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25/h2-13,39H,14-19H2,1H3,(H,37,38).
What are the key properties of 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid?
2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid has a molecular weight of 567.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid is sourced from PubChem (CID 136666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).