N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane

C22H29N3OS — CID 156716560

IUPACN-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane
SMILESC=C/C=C\c1c(-c2csc(/C(=C/OCC3CC3)N=C)n2)c[nH]c1C.CCC
InChIInChI=1S/C19H21N3OS.C3H8/c1-4-5-6-15-13(2)21-9-16(15)18-12-24-19(22-18)17(20-3)11-23-10-14-7-8-14;1-3-2/h4-6,9,11-12,14,21H,1,3,7-8,10H2,2H3;3H2,1-2H3/b6-5-,17-11-;
InChIKeyNWPRJRDNLJDTRF-JAAWGLRQSA-N
MW383.56 g/mol
LogP6.49
Rot. Bonds8

About N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane

N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane (PubChem CID 156716560) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane.

Molecular Properties

Compound NameN-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane
PubChem CID156716560
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane
SMILESC=C/C=C\c1c(-c2csc(/C(=C/OCC3CC3)N=C)n2)c[nH]c1C.CCC
InChIInChI=1S/C19H21N3OS.C3H8/c1-4-5-6-15-13(2)21-9-16(15)18-12-24-19(22-18)17(20-3)11-23-10-14-7-8-14;1-3-2/h4-6,9,11-12,14,21H,1,3,7-8,10H2,2H3;3H2,1-2H3/b6-5-,17-11-;
InChIKeyNWPRJRDNLJDTRF-JAAWGLRQSA-N
XLogP6.49
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane?
The IUPAC name of N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane (CID 156716560) is N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane.
What is the SMILES notation for N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane?
The canonical SMILES for N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane is C=C/C=C\c1c(-c2csc(/C(=C/OCC3CC3)N=C)n2)c[nH]c1C.CCC.
What is the InChIKey of N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane?
The InChIKey is NWPRJRDNLJDTRF-JAAWGLRQSA-N. The full InChI is InChI=1S/C19H21N3OS.C3H8/c1-4-5-6-15-13(2)21-9-16(15)18-12-24-19(22-18)17(20-3)11-23-10-14-7-8-14;1-3-2/h4-6,9,11-12,14,21H,1,3,7-8,10H2,2H3;3H2,1-2H3/b6-5-,17-11-;.
What are the key properties of N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane?
N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane has a molecular weight of 383.56 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]-2-(cyclopropylmethoxy)ethenyl]methanimine;propane is sourced from PubChem (CID 156716560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).