2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C23H19N3O3S — CID 124553182

IUPAC2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccc(OC2CSC2)cc1
InChIInChI=1S/C23H19N3O3S/c27-21(25-24-11-15-7-9-17(10-8-15)29-18-13-30-14-18)12-26-20-6-2-4-16-3-1-5-19(22(16)20)23(26)28/h1-11,18H,12-14H2,(H,25,27)/b24-11-
InChIKeySDIGZZRPPGOOHJ-MYKKPKGFSA-N
MW417.49 g/mol
LogP3.44
Rot. Bonds6

About 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 124553182) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID124553182
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccc(OC2CSC2)cc1
InChIInChI=1S/C23H19N3O3S/c27-21(25-24-11-15-7-9-17(10-8-15)29-18-13-30-14-18)12-26-20-6-2-4-16-3-1-5-19(22(16)20)23(26)28/h1-11,18H,12-14H2,(H,25,27)/b24-11-
InChIKeySDIGZZRPPGOOHJ-MYKKPKGFSA-N
XLogP3.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-nitrophenyl)methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 6906307
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124553371
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124553196
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 137157575
3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
CID 5341360
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546755
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 135580234
N-(2-hydroxyethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 43509846
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5403100
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 124553182) is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is O=C(CN1C(=O)c2cccc3cccc1c23)N/N=C\c1ccc(OC2CSC2)cc1.
What is the InChIKey of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is SDIGZZRPPGOOHJ-MYKKPKGFSA-N. The full InChI is InChI=1S/C23H19N3O3S/c27-21(25-24-11-15-7-9-17(10-8-15)29-18-13-30-14-18)12-26-20-6-2-4-16-3-1-5-19(22(16)20)23(26)28/h1-11,18H,12-14H2,(H,25,27)/b24-11-.
What are the key properties of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 417.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124553182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).