methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

About methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135643678) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID	135643678
Molecular Formula	C25H23N5O3S
Molecular Weight	473.56 g/mol
Exact Mass	473.15
IUPAC Name	methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILES	COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/CCc1c[nH]c2ccccc12
InChI	InChI=1S/C25H23N5O3S/c1-15(26-12-11-16-14-27-18-8-4-3-7-17(16)18)23-20(13-22(31)33-2)29-30(24(23)32)25-28-19-9-5-6-10-21(19)34-25/h3-10,14,27,29H,11-13H2,1-2H3/b26-15+
InChIKey	GERVPBQCTOBSCD-CVKSISIWSA-N
XLogP	4.02
TPSA	105.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135643678) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/CCc1c[nH]c2ccccc12.

What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The InChIKey is GERVPBQCTOBSCD-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-15(26-12-11-16-14-27-18-8-4-3-7-17(16)18)23-20(13-22(31)33-2)29-30(24(23)32)25-28-19-9-5-6-10-21(19)34-25/h3-10,14,27,29H,11-13H2,1-2H3/b26-15+.

What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 473.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135643678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).