(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one

C16H11BrN4OS2 — CID 135721600

IUPAC(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one
SMILESC/N=c1\scc(-c2ccc(Br)s2)n1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C16H11BrN4OS2/c1-18-16-21(11(8-23-16)12-6-7-13(17)24-12)20-14-9-4-2-3-5-10(9)19-15(14)22/h2-8H,1H3,(H,19,20,22)/b18-16-
InChIKeyZJEWYBIEPSZUJW-VLGSPTGOSA-N
MW419.33 g/mol
LogP3.78
Rot. Bonds2

About (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one

(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one (PubChem CID 135721600) has the molecular formula C16H11BrN4OS2 and a molecular weight of 419.33 g/mol. Its IUPAC name is (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one
PubChem CID135721600
Molecular FormulaC16H11BrN4OS2
Molecular Weight419.33 g/mol
Exact Mass417.96
IUPAC Name(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one
SMILESC/N=c1\scc(-c2ccc(Br)s2)n1/N=C1\C(=O)Nc2ccccc21
InChIInChI=1S/C16H11BrN4OS2/c1-18-16-21(11(8-23-16)12-6-7-13(17)24-12)20-14-9-4-2-3-5-10(9)19-15(14)22/h2-8H,1H3,(H,19,20,22)/b18-16-
InChIKeyZJEWYBIEPSZUJW-VLGSPTGOSA-N
XLogP3.78
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one (CID 135721600) is (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one is C/N=c1\scc(-c2ccc(Br)s2)n1/N=C1\C(=O)Nc2ccccc21.
What is the InChIKey of (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one?
The InChIKey is ZJEWYBIEPSZUJW-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H11BrN4OS2/c1-18-16-21(11(8-23-16)12-6-7-13(17)24-12)20-14-9-4-2-3-5-10(9)19-15(14)22/h2-8H,1H3,(H,19,20,22)/b18-16-.
What are the key properties of (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one?
(3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one has a molecular weight of 419.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(5-bromothiophen-2-yl)-2-methylimino-1,3-thiazol-3-yl]imino]-1H-indol-2-one is sourced from PubChem (CID 135721600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).