[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

C19H14ClN3O4S — CID 139380545

IUPAC[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C=O)s1
InChIInChI=1S/C19H14ClN3O4S/c1-10(25)27-15-6-14-17(13-5-3-2-4-12(13)15)11(7-20)8-23(14)19(26)18-22-21-16(9-24)28-18/h2-6,9,11H,7-8H2,1H3
InChIKeyLCHSIRUSVWBHSD-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.41
Rot. Bonds4

About [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 139380545) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
PubChem CID139380545
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C=O)s1
InChIInChI=1S/C19H14ClN3O4S/c1-10(25)27-15-6-14-17(13-5-3-2-4-12(13)15)11(7-20)8-23(14)19(26)18-22-21-16(9-24)28-18/h2-6,9,11H,7-8H2,1H3
InChIKeyLCHSIRUSVWBHSD-UHFFFAOYSA-N
XLogP3.41
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
[(1S)-1-(chloromethyl)-3-(5-formyl-3,4-dimethoxythiophene-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate;[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 144891739
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261679
[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 138457861
[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261664
9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
CID 118265216
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 157300450
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[3-[5-[1-(chloromethyl)-5-(4-nitrophenoxy)carbonyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 144891934
[(1S)-1-(chloromethyl)-3-[[5-[(1S)-1-(chloromethyl)-5-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]ethyl-methylcarbamoyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-2-yl]-hydroxymethyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380561

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The IUPAC name of [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 139380545) is [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1nnc(C=O)s1.
What is the InChIKey of [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
The InChIKey is LCHSIRUSVWBHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-10(25)27-15-6-14-17(13-5-3-2-4-12(13)15)11(7-20)8-23(14)19(26)18-22-21-16(9-24)28-18/h2-6,9,11H,7-8H2,1H3.
What are the key properties of [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?
[1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 415.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-(5-formyl-1,3,4-thiadiazole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 139380545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).