methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-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-(5-fluoro-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-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135644555) has the molecular formula C25H22FN5O3S and a molecular weight of 491.55 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-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-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID	135644555
Molecular Formula	C25H22FN5O3S
Molecular Weight	491.55 g/mol
Exact Mass	491.14
IUPAC Name	methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-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]c2ccc(F)cc12
InChI	InChI=1S/C25H22FN5O3S/c1-14(27-10-9-15-13-28-18-8-7-16(26)11-17(15)18)23-20(12-22(32)34-2)30-31(24(23)33)25-29-19-5-3-4-6-21(19)35-25/h3-8,11,13,28,30H,9-10,12H2,1-2H3/b27-14+
InChIKey	GSJPVLAOKFWFAW-MZJWZYIUSA-N
XLogP	4.16
TPSA	105.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	4.16
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-(5-fluoro-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-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135644555) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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]c2ccc(F)cc12.

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

The InChIKey is GSJPVLAOKFWFAW-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22FN5O3S/c1-14(27-10-9-15-13-28-18-8-7-16(26)11-17(15)18)23-20(12-22(32)34-2)30-31(24(23)33)25-29-19-5-3-4-6-21(19)35-25/h3-8,11,13,28,30H,9-10,12H2,1-2H3/b27-14+.

What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-[2-(5-fluoro-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-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 491.55 g/mol, XLogP of 4.16, 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-(5-fluoro-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135644555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).