1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea

C20H25N5O4S — CID 152747453

IUPAC1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCCNc1ccc(C(O)=C2CCc3nc(NC(=O)NCCCOC)sc3C2=O)cn1
InChIInChI=1S/C20H25N5O4S/c1-3-21-15-8-5-12(11-23-15)16(26)13-6-7-14-18(17(13)27)30-20(24-14)25-19(28)22-9-4-10-29-2/h5,8,11,26H,3-4,6-7,9-10H2,1-2H3,(H,21,23)(H2,22,24,25,28)
InChIKeyNWHUQBGHELAEID-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.23
Rot. Bonds8

About 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea

1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea (PubChem CID 152747453) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea
PubChem CID152747453
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea
SMILESCCNc1ccc(C(O)=C2CCc3nc(NC(=O)NCCCOC)sc3C2=O)cn1
InChIInChI=1S/C20H25N5O4S/c1-3-21-15-8-5-12(11-23-15)16(26)13-6-7-14-18(17(13)27)30-20(24-14)25-19(28)22-9-4-10-29-2/h5,8,11,26H,3-4,6-7,9-10H2,1-2H3,(H,21,23)(H2,22,24,25,28)
InChIKeyNWHUQBGHELAEID-UHFFFAOYSA-N
XLogP3.23
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea (CID 152747453) is 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea is CCNc1ccc(C(O)=C2CCc3nc(NC(=O)NCCCOC)sc3C2=O)cn1.
What is the InChIKey of 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea?
The InChIKey is NWHUQBGHELAEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-3-21-15-8-5-12(11-23-15)16(26)13-6-7-14-18(17(13)27)30-20(24-14)25-19(28)22-9-4-10-29-2/h5,8,11,26H,3-4,6-7,9-10H2,1-2H3,(H,21,23)(H2,22,24,25,28).
What are the key properties of 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea?
1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea has a molecular weight of 431.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-7-oxo-4,5-dihydro-1,3-benzothiazol-2-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 152747453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).