4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol

C15H17N3OS — CID 175393240

IUPAC4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=CC(C)(N)C1c1ccc(-c2nccs2)[nH]1
InChIInChI=1S/C15H17N3OS/c1-9-12(19)5-6-15(2,16)13(9)10-3-4-11(18-10)14-17-7-8-20-14/h3-8,13,18-19H,16H2,1-2H3
InChIKeyMOZQPPZYFYUNET-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.34
Rot. Bonds2

About 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol

4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol (PubChem CID 175393240) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
PubChem CID175393240
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol
SMILESCC1=C(O)C=CC(C)(N)C1c1ccc(-c2nccs2)[nH]1
InChIInChI=1S/C15H17N3OS/c1-9-12(19)5-6-15(2,16)13(9)10-3-4-11(18-10)14-17-7-8-20-14/h3-8,13,18-19H,16H2,1-2H3
InChIKeyMOZQPPZYFYUNET-UHFFFAOYSA-N
XLogP3.34
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol (CID 175393240) is 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol is CC1=C(O)C=CC(C)(N)C1c1ccc(-c2nccs2)[nH]1.
What is the InChIKey of 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
The InChIKey is MOZQPPZYFYUNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-9-12(19)5-6-15(2,16)13(9)10-3-4-11(18-10)14-17-7-8-20-14/h3-8,13,18-19H,16H2,1-2H3.
What are the key properties of 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol?
4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol has a molecular weight of 287.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,4-dimethyl-3-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 175393240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).