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

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 135728294) has the molecular formula C27H21ClN4O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID	135728294
Molecular Formula	C27H21ClN4O4S
Molecular Weight	533.01 g/mol
Exact Mass	532.10
IUPAC Name	methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
SMILES	COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1
InChI	InChI=1S/C27H21ClN4O4S/c1-16(29-20-14-17(28)12-13-22(20)36-18-8-4-3-5-9-18)25-21(15-24(33)35-2)31-32(26(25)34)27-30-19-10-6-7-11-23(19)37-27/h3-14,31H,15H2,1-2H3/b29-16+
InChIKey	JJBFCFWJSYACEL-MUFRIFMGSA-N
XLogP	6.08
TPSA	98.57 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate (CID 135728294) is methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-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-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate?

The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1.

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

The InChIKey is JJBFCFWJSYACEL-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H21ClN4O4S/c1-16(29-20-14-17(28)12-13-22(20)36-18-8-4-3-5-9-18)25-21(15-24(33)35-2)31-32(26(25)34)27-30-19-10-6-7-11-23(19)37-27/h3-14,31H,15H2,1-2H3/b29-16+.

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

methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 533.01 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 135728294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).