N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

C20H14ClFN4O5S — CID 21298108

IUPACN-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Oc3nc4cc(Cl)c(F)cc4s3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C20H14ClFN4O5S/c1-25-17(28)15(18(29)26(2)20(25)30)16(27)23-9-3-5-10(6-4-9)31-19-24-13-7-11(21)12(22)8-14(13)32-19/h3-8,15H,1-2H3,(H,23,27)
InChIKeyCGVJJSMQUWDEDO-UHFFFAOYSA-N
MW476.87 g/mol
LogP3.49
Rot. Bonds4

About N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 21298108) has the molecular formula C20H14ClFN4O5S and a molecular weight of 476.87 g/mol. Its IUPAC name is N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID21298108
Molecular FormulaC20H14ClFN4O5S
Molecular Weight476.87 g/mol
Exact Mass476.04
IUPAC NameN-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(Oc3nc4cc(Cl)c(F)cc4s3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C20H14ClFN4O5S/c1-25-17(28)15(18(29)26(2)20(25)30)16(27)23-9-3-5-10(6-4-9)31-19-24-13-7-11(21)12(22)8-14(13)32-19/h3-8,15H,1-2H3,(H,23,27)
InChIKeyCGVJJSMQUWDEDO-UHFFFAOYSA-N
XLogP3.49
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134138570
N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide
CID 21298086
N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 88648941
1-(4-chlorophenyl)-3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]urea
CID 134147310
7-chloro-N-(4-fluorophenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 134115088
2-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl]-N-methylacetamide
CID 126645019
1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethylsulfanyl)phenyl]-1,3-diazinane-5-carboxamide
CID 98096482
N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-2-methylpropanoic acid
CID 126644742
[3-chloro-5-[(5-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]carbamic acid
CID 18511544
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone
CID 140901304

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 21298108) is N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(Oc3nc4cc(Cl)c(F)cc4s3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is CGVJJSMQUWDEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O5S/c1-25-17(28)15(18(29)26(2)20(25)30)16(27)23-9-3-5-10(6-4-9)31-19-24-13-7-11(21)12(22)8-14(13)32-19/h3-8,15H,1-2H3,(H,23,27).
What are the key properties of N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 476.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 21298108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).