24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C29H16N2OS — CID 118502780

IUPAC24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2sc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6oc5c43)nc2c1
InChIInChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-19-11-3-6-14-22(19)31(29-30-21-13-5-8-16-24(21)33-29)27(25)28-26(18)20-12-4-7-15-23(20)32-28/h1-16H
InChIKeyRJLDJZALPSEWAI-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 118502780) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID118502780
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2sc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6oc5c43)nc2c1
InChIInChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-19-11-3-6-14-22(19)31(29-30-21-13-5-8-16-24(21)33-29)27(25)28-26(18)20-12-4-7-15-23(20)32-28/h1-16H
InChIKeyRJLDJZALPSEWAI-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 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 118502780) is 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc2sc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6oc5c43)nc2c1.
What is the InChIKey of 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is RJLDJZALPSEWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-2-10-18-17(9-1)25-19-11-3-6-14-22(19)31(29-30-21-13-5-8-16-24(21)33-29)27(25)28-26(18)20-12-4-7-15-23(20)32-28/h1-16H.
What are the key properties of 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene 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 24-(1,3-benzothiazol-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118502780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).