12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C29H16N2OS — CID 118502796

IUPAC12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c4ccccc4oc3c2n1-c1ccc2ncsc2c1
InChIInChI=1S/C29H16N2OS/c1-2-6-19-17(5-1)9-14-24-27(19)22-12-11-21-20-7-3-4-8-25(20)32-29(21)28(22)31(24)18-10-13-23-26(15-18)33-16-30-23/h1-16H
InChIKeyQZUZAFOXFKFRIB-UHFFFAOYSA-N
MW440.53 g/mol
LogP8.45
Rot. Bonds1

About 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 118502796) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
PubChem CID118502796
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc2c(c1)ccc1c2c2ccc3c4ccccc4oc3c2n1-c1ccc2ncsc2c1
InChIInChI=1S/C29H16N2OS/c1-2-6-19-17(5-1)9-14-24-27(19)22-12-11-21-20-7-3-4-8-25(20)32-29(21)28(22)31(24)18-10-13-23-26(15-18)33-16-30-23/h1-16H
InChIKeyQZUZAFOXFKFRIB-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 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 118502796) is 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc2c(c1)ccc1c2c2ccc3c4ccccc4oc3c2n1-c1ccc2ncsc2c1.
What is the InChIKey of 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The InChIKey is QZUZAFOXFKFRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c1-2-6-19-17(5-1)9-14-24-27(19)22-12-11-21-20-7-3-4-8-25(20)32-29(21)28(22)31(24)18-10-13-23-26(15-18)33-16-30-23/h1-16H.
What are the key properties of 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-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 12-(1,3-benzothiazol-6-yl)-15-oxa-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118502796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).