(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one

C19H13ClN4OS — CID 54613311

IUPAC(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc21
InChIInChI=1S/C19H13ClN4OS/c1-2-11-24-15-6-4-3-5-14(15)16(18(24)25)21-19-23-22-17(26-19)12-7-9-13(20)10-8-12/h2-10H,1,11H2/b21-16-
InChIKeyUBEHEUHSTRYYJQ-PGMHBOJBSA-N
MW380.86 g/mol
LogP4.51
Rot. Bonds4

About (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one

(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one (PubChem CID 54613311) has the molecular formula C19H13ClN4OS and a molecular weight of 380.86 g/mol. Its IUPAC name is (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one
PubChem CID54613311
Molecular FormulaC19H13ClN4OS
Molecular Weight380.86 g/mol
Exact Mass380.05
IUPAC Name(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc21
InChIInChI=1S/C19H13ClN4OS/c1-2-11-24-15-6-4-3-5-14(15)16(18(24)25)21-19-23-22-17(26-19)12-7-9-13(20)10-8-12/h2-10H,1,11H2/b21-16-
InChIKeyUBEHEUHSTRYYJQ-PGMHBOJBSA-N
XLogP4.51
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one?
The IUPAC name of (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one (CID 54613311) is (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one?
The canonical SMILES for (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one is C=CCN1C(=O)/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one?
The InChIKey is UBEHEUHSTRYYJQ-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H13ClN4OS/c1-2-11-24-15-6-4-3-5-14(15)16(18(24)25)21-19-23-22-17(26-19)12-7-9-13(20)10-8-12/h2-10H,1,11H2/b21-16-.
What are the key properties of (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one?
(3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one has a molecular weight of 380.86 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 54613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).