N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine

C21H27FN4S2 — CID 143497388

IUPACN'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine
SMILESC=C/C(=C\C=C(/C)N(CC)CCCNc1ccccc1F)SNc1nccs1
InChIInChI=1S/C21H27FN4S2/c1-4-18(28-25-21-24-14-16-27-21)12-11-17(3)26(5-2)15-8-13-23-20-10-7-6-9-19(20)22/h4,6-7,9-12,14,16,23H,1,5,8,13,15H2,2-3H3,(H,24,25)/b17-11+,18-12+
InChIKeyJKUHMPJYCNLDOJ-JYFOCSDGSA-N
MW418.61 g/mol
LogP6.14
Rot. Bonds12

About N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine

N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine (PubChem CID 143497388) has the molecular formula C21H27FN4S2 and a molecular weight of 418.61 g/mol. Its IUPAC name is N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine
PubChem CID143497388
Molecular FormulaC21H27FN4S2
Molecular Weight418.61 g/mol
Exact Mass418.17
IUPAC NameN'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine
SMILESC=C/C(=C\C=C(/C)N(CC)CCCNc1ccccc1F)SNc1nccs1
InChIInChI=1S/C21H27FN4S2/c1-4-18(28-25-21-24-14-16-27-21)12-11-17(3)26(5-2)15-8-13-23-20-10-7-6-9-19(20)22/h4,6-7,9-12,14,16,23H,1,5,8,13,15H2,2-3H3,(H,24,25)/b17-11+,18-12+
InChIKeyJKUHMPJYCNLDOJ-JYFOCSDGSA-N
XLogP6.14
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine?
The IUPAC name of N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine (CID 143497388) is N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine is C=C/C(=C\C=C(/C)N(CC)CCCNc1ccccc1F)SNc1nccs1.
What is the InChIKey of N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine?
The InChIKey is JKUHMPJYCNLDOJ-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H27FN4S2/c1-4-18(28-25-21-24-14-16-27-21)12-11-17(3)26(5-2)15-8-13-23-20-10-7-6-9-19(20)22/h4,6-7,9-12,14,16,23H,1,5,8,13,15H2,2-3H3,(H,24,25)/b17-11+,18-12+.
What are the key properties of N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine?
N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine has a molecular weight of 418.61 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(2-fluorophenyl)-N'-[(2E,4E)-5-(1,3-thiazol-2-ylamino)sulfanylhepta-2,4,6-trien-2-yl]propane-1,3-diamine is sourced from PubChem (CID 143497388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).