methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

C27H19N3O3S — CID 156795883

IUPACmethyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2c[nH]c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19N3O3S/c1-33-27(32)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)34-26(30-23)24(31)20-16-28-21-15-9-8-14-19(20)21/h2-16,28H,1H3
InChIKeyUUASGSFQHCLFTR-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.81
Rot. Bonds6

About methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 156795883) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
PubChem CID156795883
Molecular FormulaC27H19N3O3S
Molecular Weight465.53 g/mol
Exact Mass465.11
IUPAC Namemethyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2c[nH]c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19N3O3S/c1-33-27(32)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)34-26(30-23)24(31)20-16-28-21-15-9-8-14-19(20)21/h2-16,28H,1H3
InChIKeyUUASGSFQHCLFTR-UHFFFAOYSA-N
XLogP5.81
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
ITE-CONHMe
CID 118656024
Indolokine A5
CID 23651846
Indolokine A3
CID 156515665
Methyl 2-(5-fluoro-1H-indole-3-carbonyl)thiazole-4-carboxylate
CID 139497394
2-(5-fluoro-1H-indole-3-carbonyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 147680873
1-[2-(5-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 147701356
1-[2-(4-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 148844720
1-[2-(6-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 152134501
1-[2-(7-fluoro-1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 152280359
N-(2-((2-amino-2-oxoethyl)thio)-4-phenylthiazol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 25283000
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2H-1,3-oxazol-2-yl]methyl]-1-methylindole-3-carboxamide
CID 45254192

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 156795883) is methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(=O)c2c[nH]c3ccccc23)sc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is UUASGSFQHCLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S/c1-33-27(32)23-25(29-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18)34-26(30-23)24(31)20-16-28-21-15-9-8-14-19(20)21/h2-16,28H,1H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156795883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).