4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol

C17H19N3OS — CID 135399202

IUPAC4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1C1CCCCC1
InChIInChI=1S/C17H19N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h4-5,8-9,11,18,21H,1-3,6-7,10H2/b18-16-
InChIKeyVJWSWMPOXUHIAA-VLGSPTGOSA-N
MW313.43 g/mol
LogP4.19
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135399202) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol
PubChem CID135399202
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1C1CCCCC1
InChIInChI=1S/C17H19N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h4-5,8-9,11,18,21H,1-3,6-7,10H2/b18-16-
InChIKeyVJWSWMPOXUHIAA-VLGSPTGOSA-N
XLogP4.19
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol (CID 135399202) is 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1C1CCCCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is VJWSWMPOXUHIAA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H19N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h4-5,8-9,11,18,21H,1-3,6-7,10H2/b18-16-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 313.43 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135399202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).