2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid

C33H30N2O4S — CID 134391383

IUPAC2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(-c2ccccc2C(=O)O)c(-c2nc4ccccc4s2)c(=O)oc31
InChIInChI=1S/C33H30N2O4S/c1-32(2)13-15-35-16-14-33(3,4)26-27(35)21(32)17-20-24(18-9-5-6-10-19(18)30(36)37)25(31(38)39-28(20)26)29-34-22-11-7-8-12-23(22)40-29/h5-12,17H,13-16H2,1-4H3,(H,36,37)
InChIKeyHWAQFDNITUBELE-UHFFFAOYSA-N
MW550.68 g/mol
LogP7.60
Rot. Bonds3

About 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid

2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid (PubChem CID 134391383) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
PubChem CID134391383
Molecular FormulaC33H30N2O4S
Molecular Weight550.68 g/mol
Exact Mass550.19
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1c(-c2ccccc2C(=O)O)c(-c2nc4ccccc4s2)c(=O)oc31
InChIInChI=1S/C33H30N2O4S/c1-32(2)13-15-35-16-14-33(3,4)26-27(35)21(32)17-20-24(18-9-5-6-10-19(18)30(36)37)25(31(38)39-28(20)26)29-34-22-11-7-8-12-23(22)40-29/h5-12,17H,13-16H2,1-4H3,(H,36,37)
InChIKeyHWAQFDNITUBELE-UHFFFAOYSA-N
XLogP7.60
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid (CID 134391383) is 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(-c2ccccc2C(=O)O)c(-c2nc4ccccc4s2)c(=O)oc31.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?
The InChIKey is HWAQFDNITUBELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-32(2)13-15-35-16-14-33(3,4)26-27(35)21(32)17-20-24(18-9-5-6-10-19(18)30(36)37)25(31(38)39-28(20)26)29-34-22-11-7-8-12-23(22)40-29/h5-12,17H,13-16H2,1-4H3,(H,36,37).
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?
2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid has a molecular weight of 550.68 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid is sourced from PubChem (CID 134391383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).