4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol

C14H19N3OS — CID 135859785

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)10-7-19-13(16-10)11-9(18)6-17(12(11)15)8-4-5-8/h7-8,15,18H,4-6H2,1-3H3/b15-12-
InChIKeyAQYBXFUJMXBDSS-QINSGFPZSA-N
MW277.39 g/mol
LogP3.16
Rot. Bonds2

About 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol

4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135859785) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
PubChem CID135859785
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1C1CC1
InChIInChI=1S/C14H19N3OS/c1-14(2,3)10-7-19-13(16-10)11-9(18)6-17(12(11)15)8-4-5-8/h7-8,15,18H,4-6H2,1-3H3/b15-12-
InChIKeyAQYBXFUJMXBDSS-QINSGFPZSA-N
XLogP3.16
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.16
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-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol (CID 135859785) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1C1CC1.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is AQYBXFUJMXBDSS-QINSGFPZSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-14(2,3)10-7-19-13(16-10)11-9(18)6-17(12(11)15)8-4-5-8/h7-8,15,18H,4-6H2,1-3H3/b15-12-.
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol?
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 277.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135859785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).