(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C16H15ClN6OS — CID 6478810

IUPAC(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCc2cnc[nH]2)s1
InChIInChI=1S/C16H15ClN6OS/c17-13-4-2-1-3-11(13)5-6-14(24)21-16-23-22-15(25-16)19-8-7-12-9-18-10-20-12/h1-6,9-10H,7-8H2,(H,18,20)(H,19,22)(H,21,23,24)/b6-5+
InChIKeyIJHHHEQDHQVHEB-AATRIKPKSA-N
MW374.86 g/mol
LogP3.22
Rot. Bonds7

About (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 6478810) has the molecular formula C16H15ClN6OS and a molecular weight of 374.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID6478810
Molecular FormulaC16H15ClN6OS
Molecular Weight374.86 g/mol
Exact Mass374.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCc2cnc[nH]2)s1
InChIInChI=1S/C16H15ClN6OS/c17-13-4-2-1-3-11(13)5-6-14(24)21-16-23-22-15(25-16)19-8-7-12-9-18-10-20-12/h1-6,9-10H,7-8H2,(H,18,20)(H,19,22)(H,21,23,24)/b6-5+
InChIKeyIJHHHEQDHQVHEB-AATRIKPKSA-N
XLogP3.22
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 509374
N-[5-[2-(1H-imidazol-4-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-4-iodo-benzamide
CID 510300
(E)-3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 6478896
2-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
CID 6226188
3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509373
3-(2-chlorophenyl)-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 509911
(E)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 22125617
N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 53894541
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 4893147
3-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 4893353
4-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 4893381
3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 4893684

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 6478810) is (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1nnc(NCCc2cnc[nH]2)s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is IJHHHEQDHQVHEB-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15ClN6OS/c17-13-4-2-1-3-11(13)5-6-14(24)21-16-23-22-15(25-16)19-8-7-12-9-18-10-20-12/h1-6,9-10H,7-8H2,(H,18,20)(H,19,22)(H,21,23,24)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 374.86 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[5-[2-(1H-imidazol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6478810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).