1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C16H21N3OS — CID 135652857

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC1=CCCCC1
InChIInChI=1S/C16H21N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h5,10,17,20H,2-4,6-9H2,1H3/b17-15-
InChIKeyINFSNRMDXKHFEY-ICFOKQHNSA-N
MW303.43 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135652857) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135652857
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC1=CCCCC1
InChIInChI=1S/C16H21N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h5,10,17,20H,2-4,6-9H2,1H3/b17-15-
InChIKeyINFSNRMDXKHFEY-ICFOKQHNSA-N
XLogP3.90
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135652857) is 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is INFSNRMDXKHFEY-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h5,10,17,20H,2-4,6-9H2,1H3/b17-15-.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 303.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).