1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea

C22H18ClN3O2S — CID 980457

IUPAC1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
SMILESCc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O2S/c1-14-11-17(28-13-21-25-19-7-2-3-8-20(19)29-21)9-10-18(14)26-22(27)24-16-6-4-5-15(23)12-16/h2-12H,13H2,1H3,(H2,24,26,27)
InChIKeyILXPAZADFOFIPN-UHFFFAOYSA-N
MW423.93 g/mol
LogP6.48
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea (PubChem CID 980457) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
PubChem CID980457
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
SMILESCc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H18ClN3O2S/c1-14-11-17(28-13-21-25-19-7-2-3-8-20(19)29-21)9-10-18(14)26-22(27)24-16-6-4-5-15(23)12-16/h2-12H,13H2,1H3,(H2,24,26,27)
InChIKeyILXPAZADFOFIPN-UHFFFAOYSA-N
XLogP6.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 46381200
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(4-chlorobenzoyl)carbamate
CID 18932295
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
N-[4-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)methoxy]-2-methylphenyl]acetamide
CID 18932064
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932317
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
N-[2-methyl-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]phenyl]acetamide
CID 18932173

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea (CID 980457) is 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea is Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The InChIKey is ILXPAZADFOFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14-11-17(28-13-21-25-19-7-2-3-8-20(19)29-21)9-10-18(14)26-22(27)24-16-6-4-5-15(23)12-16/h2-12H,13H2,1H3,(H2,24,26,27).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea has a molecular weight of 423.93 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 980457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).