N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide

C36H30ClFN6O3S2 — CID 135316358

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)s2)NS1(=O)=O
InChIInChI=1S/C36H30ClFN6O3S2/c1-43-32(34(45)41-27-17-18-29(38)28(37)19-27)20-30(42-49(43,46)47)35-39-21-33(48-35)31-22-44(23-40-31)36(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21-23,30,32,42H,20H2,1H3,(H,41,45)
InChIKeyQIBWKHNYSOHCIT-UHFFFAOYSA-N
MW713.26 g/mol
LogP6.86
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316358) has the molecular formula C36H30ClFN6O3S2 and a molecular weight of 713.26 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316358
Molecular FormulaC36H30ClFN6O3S2
Molecular Weight713.26 g/mol
Exact Mass712.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)s2)NS1(=O)=O
InChIInChI=1S/C36H30ClFN6O3S2/c1-43-32(34(45)41-27-17-18-29(38)28(37)19-27)20-30(42-49(43,46)47)35-39-21-33(48-35)31-22-44(23-40-31)36(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21-23,30,32,42H,20H2,1H3,(H,41,45)
InChIKeyQIBWKHNYSOHCIT-UHFFFAOYSA-N
XLogP6.86
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.26
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 135316358) is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)s2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is QIBWKHNYSOHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN6O3S2/c1-43-32(34(45)41-27-17-18-29(38)28(37)19-27)20-30(42-49(43,46)47)35-39-21-33(48-35)31-22-44(23-40-31)36(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21-23,30,32,42H,20H2,1H3,(H,41,45).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 713.26 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-tritylimidazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).