2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

C29H16N2OS — CID 118503159

IUPAC2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C29H16N2OS/c1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-6-12-27(19)33-28)15-25(21)31(24)29-30-23-10-4-5-11-26(23)32-29/h1-16H
InChIKeyCEUMMATVWBABGO-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (PubChem CID 118503159) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
PubChem CID118503159
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2o1
InChIInChI=1S/C29H16N2OS/c1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-6-12-27(19)33-28)15-25(21)31(24)29-30-23-10-4-5-11-26(23)32-29/h1-16H
InChIKeyCEUMMATVWBABGO-UHFFFAOYSA-N
XLogP8.45
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The IUPAC name of 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (CID 118503159) is 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1nc2ccccc2o1.
What is the InChIKey of 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The InChIKey is CEUMMATVWBABGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-2-8-18-14-24-20(13-17(18)7-1)21-16-28-22(19-9-3-6-12-27(19)33-28)15-25(21)31(24)29-30-23-10-4-5-11-26(23)32-29/h1-16H.
What are the key properties of 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole has a molecular weight of 440.53 g/mol, XLogP of 8.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is sourced from PubChem (CID 118503159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).