2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol

C16H18N2O2S — CID 15069555

IUPAC2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1O
InChIInChI=1S/C16H18N2O2S/c1-20-14-7-5-11(10-13(14)19)6-8-15-18-12-4-2-3-9-17-16(12)21-15/h5-8,10,17,19H,2-4,9H2,1H3/b8-6+
InChIKeyZDCYQVMNFNUVPW-SOFGYWHQSA-N
MW302.40 g/mol
LogP3.78
Rot. Bonds3

About 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol

2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol (PubChem CID 15069555) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol
PubChem CID15069555
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1O
InChIInChI=1S/C16H18N2O2S/c1-20-14-7-5-11(10-13(14)19)6-8-15-18-12-4-2-3-9-17-16(12)21-15/h5-8,10,17,19H,2-4,9H2,1H3/b8-6+
InChIKeyZDCYQVMNFNUVPW-SOFGYWHQSA-N
XLogP3.78
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol?
The IUPAC name of 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol (CID 15069555) is 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol?
The canonical SMILES for 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol is COc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1O.
What is the InChIKey of 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol?
The InChIKey is ZDCYQVMNFNUVPW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-14-7-5-11(10-13(14)19)6-8-15-18-12-4-2-3-9-17-16(12)21-15/h5-8,10,17,19H,2-4,9H2,1H3/b8-6+.
What are the key properties of 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol?
2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol has a molecular weight of 302.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepin-2-yl)ethenyl]phenol is sourced from PubChem (CID 15069555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).