N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide

C20H14Cl2N4O5S — CID 21298086

IUPACN-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide
SMILESCC1C(=O)N(C)C(=O)N(C(=O)Nc2ccc(Oc3nc4ccc(Cl)c(Cl)c4s3)cc2)C1=O
InChIInChI=1S/C20H14Cl2N4O5S/c1-9-16(27)25(2)20(30)26(17(9)28)18(29)23-10-3-5-11(6-4-10)31-19-24-13-8-7-12(21)14(22)15(13)32-19/h3-9H,1-2H3,(H,23,29)
InChIKeyKJDGEASMLFULTQ-UHFFFAOYSA-N
MW493.33 g/mol
LogP4.98
Rot. Bonds3

About N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide

N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide (PubChem CID 21298086) has the molecular formula C20H14Cl2N4O5S and a molecular weight of 493.33 g/mol. Its IUPAC name is N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide
PubChem CID21298086
Molecular FormulaC20H14Cl2N4O5S
Molecular Weight493.33 g/mol
Exact Mass492.01
IUPAC NameN-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide
SMILESCC1C(=O)N(C)C(=O)N(C(=O)Nc2ccc(Oc3nc4ccc(Cl)c(Cl)c4s3)cc2)C1=O
InChIInChI=1S/C20H14Cl2N4O5S/c1-9-16(27)25(2)20(30)26(17(9)28)18(29)23-10-3-5-11(6-4-10)31-19-24-13-8-7-12(21)14(22)15(13)32-19/h3-9H,1-2H3,(H,23,29)
InChIKeyKJDGEASMLFULTQ-UHFFFAOYSA-N
XLogP4.98
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442
N-(4-methoxyphenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134138570
N-[[(1S,5R)-8-[2-[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 163735422
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
N-[4-(2-chloropyrimidin-4-yl)oxyphenyl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 21486829
N-[4-(3,4-dichlorophenoxy)phenyl]carbamate
CID 23451749
N-[4-[(6-chloro-2-methyl-3-pyridinyl)oxy]phenyl]acetamide
CID 82225235
N-(4-acetamidophenyl)-2-phenoxy-1,3-thiazole-4-carboxamide
CID 117092780
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670
[4-[(7-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methanamine
CID 141238620
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methoxyphenyl)-1-methylurea
CID 42715226

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide?
The IUPAC name of 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) is N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide is CC1C(=O)N(C)C(=O)N(C(=O)Nc2ccc(Oc3nc4ccc(Cl)c(Cl)c4s3)cc2)C1=O.
What is the InChIKey of N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide?
The InChIKey is KJDGEASMLFULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O5S/c1-9-16(27)25(2)20(30)26(17(9)28)18(29)23-10-3-5-11(6-4-10)31-19-24-13-8-7-12(21)14(22)15(13)32-19/h3-9H,1-2H3,(H,23,29).
What are the key properties of N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide?
N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)oxy]phenyl]-3,5-dimethyl-2,4,6-trioxo-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 21298086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).