(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile

C34H33N3O2S — CID 23522339

IUPAC(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C2=C/C(=C(\C#N)c4nc5ccccc5s4)CCC2)c(=O)oc31
InChIInChI=1S/C34H33N3O2S/c1-33(2)12-14-37-15-13-34(3,4)28-29(37)25(33)18-22-17-23(32(38)39-30(22)28)20-8-7-9-21(16-20)24(19-35)31-36-26-10-5-6-11-27(26)40-31/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3/b24-21+
InChIKeyCRPNHJUIUCSYGA-DARPEHSRSA-N
MW547.72 g/mol
LogP8.12
Rot. Bonds2

About (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile

(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile (PubChem CID 23522339) has the molecular formula C34H33N3O2S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
PubChem CID23522339
Molecular FormulaC34H33N3O2S
Molecular Weight547.72 g/mol
Exact Mass547.23
IUPAC Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile
SMILESCC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C2=C/C(=C(\C#N)c4nc5ccccc5s4)CCC2)c(=O)oc31
InChIInChI=1S/C34H33N3O2S/c1-33(2)12-14-37-15-13-34(3,4)28-29(37)25(33)18-22-17-23(32(38)39-30(22)28)20-8-7-9-21(16-20)24(19-35)31-36-26-10-5-6-11-27(26)40-31/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3/b24-21+
InChIKeyCRPNHJUIUCSYGA-DARPEHSRSA-N
XLogP8.12
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile (CID 23522339) is (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C2=C/C(=C(\C#N)c4nc5ccccc5s4)CCC2)c(=O)oc31.
What is the InChIKey of (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?
The InChIKey is CRPNHJUIUCSYGA-DARPEHSRSA-N. The full InChI is InChI=1S/C34H33N3O2S/c1-33(2)12-14-37-15-13-34(3,4)28-29(37)25(33)18-22-17-23(32(38)39-30(22)28)20-8-7-9-21(16-20)24(19-35)31-36-26-10-5-6-11-27(26)40-31/h5-6,10-11,16-18H,7-9,12-15H2,1-4H3/b24-21+.
What are the key properties of (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile?
(2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile has a molecular weight of 547.72 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzothiazol-2-yl)-2-[3-(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-5-yl)cyclohex-2-en-1-ylidene]acetonitrile is sourced from PubChem (CID 23522339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).