7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C28H26N4O3S2 — CID 45166850

IUPAC7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2sc(-c3cc4c(c(OC5CCOC5)c3)OCCN(Cc3cccn3-c3nccs3)C4)nc2c1
InChIInChI=1S/C28H26N4O3S2/c1-2-6-25-23(5-1)30-27(37-25)19-14-20-16-31(17-21-4-3-9-32(21)28-29-8-13-36-28)10-12-34-26(20)24(15-19)35-22-7-11-33-18-22/h1-6,8-9,13-15,22H,7,10-12,16-18H2
InChIKeyGHBPTIOCTACOSA-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.77
Rot. Bonds6

About 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45166850) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45166850
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2sc(-c3cc4c(c(OC5CCOC5)c3)OCCN(Cc3cccn3-c3nccs3)C4)nc2c1
InChIInChI=1S/C28H26N4O3S2/c1-2-6-25-23(5-1)30-27(37-25)19-14-20-16-31(17-21-4-3-9-32(21)28-29-8-13-36-28)10-12-34-26(20)24(15-19)35-22-7-11-33-18-22/h1-6,8-9,13-15,22H,7,10-12,16-18H2
InChIKeyGHBPTIOCTACOSA-UHFFFAOYSA-N
XLogP5.77
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45166850) is 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2sc(-c3cc4c(c(OC5CCOC5)c3)OCCN(Cc3cccn3-c3nccs3)C4)nc2c1.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is GHBPTIOCTACOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-2-6-25-23(5-1)30-27(37-25)19-14-20-16-31(17-21-4-3-9-32(21)28-29-8-13-36-28)10-12-34-26(20)24(15-19)35-22-7-11-33-18-22/h1-6,8-9,13-15,22H,7,10-12,16-18H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 530.68 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45166850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).