1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea

C24H16Cl2N4O3S2 — CID 162395553

IUPAC1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nc(NS(=O)(=O)c3ccc4ccccc4c3)sc2c1
InChIInChI=1S/C24H16Cl2N4O3S2/c25-19-9-6-16(12-20(19)26)27-23(31)28-17-7-10-21-22(13-17)34-24(29-21)30-35(32,33)18-8-5-14-3-1-2-4-15(14)11-18/h1-13H,(H,29,30)(H2,27,28,31)
InChIKeyPMLVUNAUICRGSH-UHFFFAOYSA-N
MW543.46 g/mol
LogP7.20
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea

1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea (PubChem CID 162395553) has the molecular formula C24H16Cl2N4O3S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
PubChem CID162395553
Molecular FormulaC24H16Cl2N4O3S2
Molecular Weight543.46 g/mol
Exact Mass542.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nc(NS(=O)(=O)c3ccc4ccccc4c3)sc2c1
InChIInChI=1S/C24H16Cl2N4O3S2/c25-19-9-6-16(12-20(19)26)27-23(31)28-17-7-10-21-22(13-17)34-24(29-21)30-35(32,33)18-8-5-14-3-1-2-4-15(14)11-18/h1-13H,(H,29,30)(H2,27,28,31)
InChIKeyPMLVUNAUICRGSH-UHFFFAOYSA-N
XLogP7.20
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(2-chlorophenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382418
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 39855236
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325782
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea (CID 162395553) is 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nc(NS(=O)(=O)c3ccc4ccccc4c3)sc2c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
The InChIKey is PMLVUNAUICRGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N4O3S2/c25-19-9-6-16(12-20(19)26)27-23(31)28-17-7-10-21-22(13-17)34-24(29-21)30-35(32,33)18-8-5-14-3-1-2-4-15(14)11-18/h1-13H,(H,29,30)(H2,27,28,31).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea?
1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea has a molecular weight of 543.46 g/mol, XLogP of 7.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 162395553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).