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

C17H19N3O2S — CID 19985732

IUPAC3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid
SMILESNc1nc2c(s1)CCN(C/C=C/c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H19N3O2S/c18-17-19-14-6-9-20(10-7-15(14)23-17)8-2-4-12-3-1-5-13(11-12)16(21)22/h1-5,11H,6-10H2,(H2,18,19)(H,21,22)/b4-2+
InChIKeyIARYADUUFVKWAX-DUXPYHPUSA-N
MW329.43 g/mol
LogP2.54
Rot. Bonds4

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

3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid (PubChem CID 19985732) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 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]benzoic acid.

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]benzoic acid
PubChem CID19985732
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid
SMILESNc1nc2c(s1)CCN(C/C=C/c1cccc(C(=O)O)c1)CC2
InChIInChI=1S/C17H19N3O2S/c18-17-19-14-6-9-20(10-7-15(14)23-17)8-2-4-12-3-1-5-13(11-12)16(21)22/h1-5,11H,6-10H2,(H2,18,19)(H,21,22)/b4-2+
InChIKeyIARYADUUFVKWAX-DUXPYHPUSA-N
XLogP2.54
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]phenol
CID 19985725
2-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzamide
CID 54322239
6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 54328632
6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985735
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]-5-methoxyphenol
CID 19985917
6-[(E)-3-(2-methyl-5-phenylmethoxyphenyl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985883
6-(3-cyclopenta[c]thiopyran-7-ylprop-2-enyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 173249999
6-[3-(3-methoxy-2-pyridinyl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 54308739
6-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
CID 19985868
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

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]benzoic acid?
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]benzoic acid (CID 19985732) is 3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid.
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]benzoic acid?
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]benzoic acid is Nc1nc2c(s1)CCN(C/C=C/c1cccc(C(=O)O)c1)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]benzoic acid?
The InChIKey is IARYADUUFVKWAX-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H19N3O2S/c18-17-19-14-6-9-20(10-7-15(14)23-17)8-2-4-12-3-1-5-13(11-12)16(21)22/h1-5,11H,6-10H2,(H2,18,19)(H,21,22)/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]benzoic acid?
3-[(E)-3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-enyl]benzoic acid has a molecular weight of 329.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzoic acid is sourced from PubChem (CID 19985732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).