1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea

C19H21ClN4O2S2 — CID 167786717

IUPAC1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea
SMILESCOc1ccccc1SCC(C)CNC(=O)NNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H21ClN4O2S2/c1-12(11-27-16-6-4-3-5-15(16)26-2)10-21-18(25)23-24-19-22-14-8-7-13(20)9-17(14)28-19/h3-9,12H,10-11H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyPKNQQCKZURTNMZ-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.01
Rot. Bonds8

About 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea

1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea (PubChem CID 167786717) has the molecular formula C19H21ClN4O2S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea
PubChem CID167786717
Molecular FormulaC19H21ClN4O2S2
Molecular Weight436.99 g/mol
Exact Mass436.08
IUPAC Name1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea
SMILESCOc1ccccc1SCC(C)CNC(=O)NNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H21ClN4O2S2/c1-12(11-27-16-6-4-3-5-15(16)26-2)10-21-18(25)23-24-19-22-14-8-7-13(20)9-17(14)28-19/h3-9,12H,10-11H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyPKNQQCKZURTNMZ-UHFFFAOYSA-N
XLogP5.01
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea?
The IUPAC name of 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea (CID 167786717) is 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea.
What is the SMILES notation for 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea?
The canonical SMILES for 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea is COc1ccccc1SCC(C)CNC(=O)NNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea?
The InChIKey is PKNQQCKZURTNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S2/c1-12(11-27-16-6-4-3-5-15(16)26-2)10-21-18(25)23-24-19-22-14-8-7-13(20)9-17(14)28-19/h3-9,12H,10-11H2,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea?
1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea has a molecular weight of 436.99 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]urea is sourced from PubChem (CID 167786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).