5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane

C24H29N3O2S — CID 143508718

IUPAC5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane
SMILESC=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C.CC
InChIInChI=1S/C22H23N3O2S.C2H6/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19;1-2/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25);1-2H3/b6-3-;
InChIKeyAECGRXIMKPYIBJ-AQPBACSKSA-N
MW423.58 g/mol
LogP6.61
Rot. Bonds8

About 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane

5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane (PubChem CID 143508718) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane
PubChem CID143508718
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane
SMILESC=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C.CC
InChIInChI=1S/C22H23N3O2S.C2H6/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19;1-2/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25);1-2H3/b6-3-;
InChIKeyAECGRXIMKPYIBJ-AQPBACSKSA-N
XLogP6.61
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane (CID 143508718) is 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane is C=Cc1[nH]cc(CCCNc2ncc(-c3ccc4c(c3)OCO4)s2)c1/C=C\C.CC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane?
The InChIKey is AECGRXIMKPYIBJ-AQPBACSKSA-N. The full InChI is InChI=1S/C22H23N3O2S.C2H6/c1-3-6-17-16(12-24-18(17)4-2)7-5-10-23-22-25-13-21(28-22)15-8-9-19-20(11-15)27-14-26-19;1-2/h3-4,6,8-9,11-13,24H,2,5,7,10,14H2,1H3,(H,23,25);1-2H3/b6-3-;.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane?
5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane has a molecular weight of 423.58 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]propyl]-1,3-thiazol-2-amine;ethane is sourced from PubChem (CID 143508718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).