methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate

C23H18FN5O4S — CID 59011335

IUPACmethyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)OC)cc1F)CC2
InChIInChI=1S/C23H18FN5O4S/c1-32-21(30)12-5-8-17(15(24)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)34-22(26-16)27-23(31)33-2/h3-5,8-11H,6-7H2,1-2H3,(H,26,27,31)
InChIKeyBTXOCIKDSYEWBF-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.26
Rot. Bonds4

About methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate

methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate (PubChem CID 59011335) has the molecular formula C23H18FN5O4S and a molecular weight of 479.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate
PubChem CID59011335
Molecular FormulaC23H18FN5O4S
Molecular Weight479.49 g/mol
Exact Mass479.11
IUPAC Namemethyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)OC)cc1F)CC2
InChIInChI=1S/C23H18FN5O4S/c1-32-21(30)12-5-8-17(15(24)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)34-22(26-16)27-23(31)33-2/h3-5,8-11H,6-7H2,1-2H3,(H,26,27,31)
InChIKeyBTXOCIKDSYEWBF-UHFFFAOYSA-N
XLogP4.26
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate (CID 59011335) is methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)OC)cc1F)CC2.
What is the InChIKey of methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?
The InChIKey is BTXOCIKDSYEWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O4S/c1-32-21(30)12-5-8-17(15(24)10-12)29-19-14(18(28-29)13-4-3-9-25-11-13)6-7-16-20(19)34-22(26-16)27-23(31)33-2/h3-5,8-11H,6-7H2,1-2H3,(H,26,27,31).
What are the key properties of methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate?
methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate has a molecular weight of 479.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoate is sourced from PubChem (CID 59011335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).