1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea

C18H20ClN5O3S2 — CID 20580372

IUPAC1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
SMILESCCn1/c(=N\NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)sc2ccccc21
InChIInChI=1S/C18H20ClN5O3S2/c1-4-24-15-7-5-6-8-16(15)28-18(24)22-21-17(25)20-14-11-12(9-10-13(14)19)29(26,27)23(2)3/h5-11H,4H2,1-3H3,(H2,20,21,25)/b22-18+
InChIKeyNBBYUTZNWXUHSO-RELWKKBWSA-N
MW453.98 g/mol
LogP3.26
Rot. Bonds5

About 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea

1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea (PubChem CID 20580372) has the molecular formula C18H20ClN5O3S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
PubChem CID20580372
Molecular FormulaC18H20ClN5O3S2
Molecular Weight453.98 g/mol
Exact Mass453.07
IUPAC Name1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
SMILESCCn1/c(=N\NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)sc2ccccc21
InChIInChI=1S/C18H20ClN5O3S2/c1-4-24-15-7-5-6-8-16(15)28-18(24)22-21-17(25)20-14-11-12(9-10-13(14)19)29(26,27)23(2)3/h5-11H,4H2,1-3H3,(H2,20,21,25)/b22-18+
InChIKeyNBBYUTZNWXUHSO-RELWKKBWSA-N
XLogP3.26
TPSA95.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea 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

1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 59042808
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7654876
1-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]-3-phenylthiourea
CID 3701837
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-(N-methylanilino)propanamide
CID 51170623
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152728
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 4869977
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 9035389
2-chloro-N-(2-chlorophenyl)-5-(dimethylsulfamoyl)benzamide
CID 1310418

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?
The IUPAC name of 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea (CID 20580372) is 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea.
What is the SMILES notation for 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?
The canonical SMILES for 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea is CCn1/c(=N\NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)sc2ccccc21.
What is the InChIKey of 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?
The InChIKey is NBBYUTZNWXUHSO-RELWKKBWSA-N. The full InChI is InChI=1S/C18H20ClN5O3S2/c1-4-24-15-7-5-6-8-16(15)28-18(24)22-21-17(25)20-14-11-12(9-10-13(14)19)29(26,27)23(2)3/h5-11H,4H2,1-3H3,(H2,20,21,25)/b22-18+.
What are the key properties of 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea?
1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea has a molecular weight of 453.98 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea is sourced from PubChem (CID 20580372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).