1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol

C11H14Cl4N4O3S — CID 67791191

IUPAC1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol
SMILESCCN(Cc1cnc(Cl)s1)C(NC)=C(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C11H14Cl4N4O3S/c1-3-18(5-6-4-17-10(12)23-6)9(16-2)7(19(21)22)8(20)11(13,14)15/h4,8,16,20H,3,5H2,1-2H3
InChIKeyZMJLLTMNMYFPME-UHFFFAOYSA-N
MW424.14 g/mol
LogP3.01
Rot. Bonds7

About 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol

1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol (PubChem CID 67791191) has the molecular formula C11H14Cl4N4O3S and a molecular weight of 424.14 g/mol. Its IUPAC name is 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol
PubChem CID67791191
Molecular FormulaC11H14Cl4N4O3S
Molecular Weight424.14 g/mol
Exact Mass421.95
IUPAC Name1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol
SMILESCCN(Cc1cnc(Cl)s1)C(NC)=C(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-]
InChIInChI=1S/C11H14Cl4N4O3S/c1-3-18(5-6-4-17-10(12)23-6)9(16-2)7(19(21)22)8(20)11(13,14)15/h4,8,16,20H,3,5H2,1-2H3
InChIKeyZMJLLTMNMYFPME-UHFFFAOYSA-N
XLogP3.01
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.14
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol?
The IUPAC name of 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol (CID 67791191) is 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol.
What is the SMILES notation for 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol?
The canonical SMILES for 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol is CCN(Cc1cnc(Cl)s1)C(NC)=C(C(O)C(Cl)(Cl)Cl)[N+](=O)[O-].
What is the InChIKey of 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol?
The InChIKey is ZMJLLTMNMYFPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl4N4O3S/c1-3-18(5-6-4-17-10(12)23-6)9(16-2)7(19(21)22)8(20)11(13,14)15/h4,8,16,20H,3,5H2,1-2H3.
What are the key properties of 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol?
1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol has a molecular weight of 424.14 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol is sourced from PubChem (CID 67791191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).