3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol

C16H19N3O2S — CID 19985756

IUPAC3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol
SMILESNc1nc2c(s1)CCN(C/C=C/c1cccc(O)c1O)CC2
InChIInChI=1S/C16H19N3O2S/c17-16-18-12-6-9-19(10-7-14(12)22-16)8-2-4-11-3-1-5-13(20)15(11)21/h1-5,20-21H,6-10H2,(H2,17,18)/b4-2+
InChIKeyAVOVAOWBALHGGC-DUXPYHPUSA-N
MW317.41 g/mol
LogP2.25
Rot. Bonds3

About 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol

3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol (PubChem CID 19985756) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol
PubChem CID19985756
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol
SMILESNc1nc2c(s1)CCN(C/C=C/c1cccc(O)c1O)CC2
InChIInChI=1S/C16H19N3O2S/c17-16-18-12-6-9-19(10-7-14(12)22-16)8-2-4-11-3-1-5-13(20)15(11)21/h1-5,20-21H,6-10H2,(H2,17,18)/b4-2+
InChIKeyAVOVAOWBALHGGC-DUXPYHPUSA-N
XLogP2.25
TPSA82.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol (CID 19985756) is 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol is Nc1nc2c(s1)CCN(C/C=C/c1cccc(O)c1O)CC2.
What is the InChIKey of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol?
The InChIKey is AVOVAOWBALHGGC-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H19N3O2S/c17-16-18-12-6-9-19(10-7-14(12)22-16)8-2-4-11-3-1-5-13(20)15(11)21/h1-5,20-21H,6-10H2,(H2,17,18)/b4-2+.
What are the key properties of 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol?
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol has a molecular weight of 317.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzene-1,2-diol is sourced from PubChem (CID 19985756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).