5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate

C94H96N8O5S — CID 159690171

IUPAC5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate
SMILESC=C(C)c1ccc2c(c1)c1c(C(=O)O)cccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(N)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(NC(C)=O)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(OC(C)=O)ccc1n2CCC.CCn1c2ccccc2c2cc(-c3cncs3)ccc21
InChIInChI=1S/C20H22N2O.C20H21NO2.C19H19NO2.C18H20N2.C17H14N2S/c1-5-10-22-19-8-6-15(13(2)3)11-17(19)18-12-16(21-14(4)23)7-9-20(18)22;1-5-10-21-19-8-6-15(13(2)3)11-17(19)18-12-16(23-14(4)22)7-9-20(18)21;1-4-10-20-16-9-8-13(12(2)3)11-15(16)18-14(19(21)22)6-5-7-17(18)20;1-4-9-20-17-7-5-13(12(2)3)10-15(17)16-11-14(19)6-8-18(16)20;1-2-19-15-6-4-3-5-13(15)14-9-12(7-8-16(14)19)17-10-18-11-20-17/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,23);6-9,11-12H,2,5,10H2,1,3-4H3;5-9,11H,2,4,10H2,1,3H3,(H,21,22);5-8,10-11H,2,4,9,19H2,1,3H3;3-11H,2H2,1H3
InChIKeyMWHPVKACHIECEN-UHFFFAOYSA-N
MW1449.92 g/mol
LogP25.05
Rot. Bonds17

About 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate

5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate (PubChem CID 159690171) has the molecular formula C94H96N8O5S and a molecular weight of 1449.92 g/mol. Its IUPAC name is 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate.

Molecular Properties

Compound Name5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate
PubChem CID159690171
Molecular FormulaC94H96N8O5S
Molecular Weight1449.92 g/mol
Exact Mass1448.72
IUPAC Name5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate
SMILESC=C(C)c1ccc2c(c1)c1c(C(=O)O)cccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(N)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(NC(C)=O)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(OC(C)=O)ccc1n2CCC.CCn1c2ccccc2c2cc(-c3cncs3)ccc21
InChIInChI=1S/C20H22N2O.C20H21NO2.C19H19NO2.C18H20N2.C17H14N2S/c1-5-10-22-19-8-6-15(13(2)3)11-17(19)18-12-16(21-14(4)23)7-9-20(18)22;1-5-10-21-19-8-6-15(13(2)3)11-17(19)18-12-16(23-14(4)22)7-9-20(18)21;1-4-10-20-16-9-8-13(12(2)3)11-15(16)18-14(19(21)22)6-5-7-17(18)20;1-4-9-20-17-7-5-13(12(2)3)10-15(17)16-11-14(19)6-8-18(16)20;1-2-19-15-6-4-3-5-13(15)14-9-12(7-8-16(14)19)17-10-18-11-20-17/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,23);6-9,11-12H,2,5,10H2,1,3-4H3;5-9,11H,2,4,10H2,1,3H3,(H,21,22);5-8,10-11H,2,4,9,19H2,1,3H3;3-11H,2H2,1H3
InChIKeyMWHPVKACHIECEN-UHFFFAOYSA-N
XLogP25.05
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.92
LogP ≤ 525.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate?
The IUPAC name of 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate (CID 159690171) is 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate.
What is the SMILES notation for 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate?
The canonical SMILES for 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate is C=C(C)c1ccc2c(c1)c1c(C(=O)O)cccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(N)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(NC(C)=O)ccc1n2CCC.C=C(C)c1ccc2c(c1)c1cc(OC(C)=O)ccc1n2CCC.CCn1c2ccccc2c2cc(-c3cncs3)ccc21.
What is the InChIKey of 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate?
The InChIKey is MWHPVKACHIECEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.C20H21NO2.C19H19NO2.C18H20N2.C17H14N2S/c1-5-10-22-19-8-6-15(13(2)3)11-17(19)18-12-16(21-14(4)23)7-9-20(18)22;1-5-10-21-19-8-6-15(13(2)3)11-17(19)18-12-16(23-14(4)22)7-9-20(18)21;1-4-10-20-16-9-8-13(12(2)3)11-15(16)18-14(19(21)22)6-5-7-17(18)20;1-4-9-20-17-7-5-13(12(2)3)10-15(17)16-11-14(19)6-8-18(16)20;1-2-19-15-6-4-3-5-13(15)14-9-12(7-8-16(14)19)17-10-18-11-20-17/h6-9,11-12H,2,5,10H2,1,3-4H3,(H,21,23);6-9,11-12H,2,5,10H2,1,3-4H3;5-9,11H,2,4,10H2,1,3H3,(H,21,22);5-8,10-11H,2,4,9,19H2,1,3H3;3-11H,2H2,1H3.
What are the key properties of 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate?
5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate has a molecular weight of 1449.92 g/mol, XLogP of 25.05, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-ethylcarbazol-3-yl)-1,3-thiazole;6-prop-1-en-2-yl-9-propylcarbazol-3-amine;6-prop-1-en-2-yl-9-propylcarbazole-4-carboxylic acid;N-(6-prop-1-en-2-yl-9-propylcarbazol-3-yl)acetamide;(6-prop-1-en-2-yl-9-propylcarbazol-3-yl) acetate is sourced from PubChem (CID 159690171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).