N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide

C24H33N5OS — CID 90873937

IUPACN'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide
SMILESC=CN(N=C(C)N)C(CCCNc1nc2c(s1)CCCC2c1ccccc1)C(=C)OC
InChIInChI=1S/C24H33N5OS/c1-5-29(28-18(3)25)21(17(2)30-4)14-10-16-26-24-27-23-20(13-9-15-22(23)31-24)19-11-7-6-8-12-19/h5-8,11-12,20-21H,1-2,9-10,13-16H2,3-4H3,(H2,25,28)(H,26,27)
InChIKeyKBSKTMXINBDEGR-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.07
Rot. Bonds11

About N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide

N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide (PubChem CID 90873937) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide
PubChem CID90873937
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC NameN'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide
SMILESC=CN(N=C(C)N)C(CCCNc1nc2c(s1)CCCC2c1ccccc1)C(=C)OC
InChIInChI=1S/C24H33N5OS/c1-5-29(28-18(3)25)21(17(2)30-4)14-10-16-26-24-27-23-20(13-9-15-22(23)31-24)19-11-7-6-8-12-19/h5-8,11-12,20-21H,1-2,9-10,13-16H2,3-4H3,(H2,25,28)(H,26,27)
InChIKeyKBSKTMXINBDEGR-UHFFFAOYSA-N
XLogP5.07
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide?
The IUPAC name of N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide (CID 90873937) is N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide.
What is the SMILES notation for N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide?
The canonical SMILES for N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide is C=CN(N=C(C)N)C(CCCNc1nc2c(s1)CCCC2c1ccccc1)C(=C)OC.
What is the InChIKey of N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide?
The InChIKey is KBSKTMXINBDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-5-29(28-18(3)25)21(17(2)30-4)14-10-16-26-24-27-23-20(13-9-15-22(23)31-24)19-11-7-6-8-12-19/h5-8,11-12,20-21H,1-2,9-10,13-16H2,3-4H3,(H2,25,28)(H,26,27).
What are the key properties of N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide?
N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide has a molecular weight of 439.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[ethenyl-[2-methoxy-6-[(4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]hex-1-en-3-yl]amino]ethanimidamide is sourced from PubChem (CID 90873937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).