1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea

C16H14ClN3O3S — CID 121081073

IUPAC1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cc2nc(NC(=O)Nc3cccc(Cl)c3)sc2cc1OC
InChIInChI=1S/C16H14ClN3O3S/c1-22-12-7-11-14(8-13(12)23-2)24-16(19-11)20-15(21)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyZDKSUSJLKLHCLR-UHFFFAOYSA-N
MW363.83 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea

1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 121081073) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
PubChem CID121081073
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cc2nc(NC(=O)Nc3cccc(Cl)c3)sc2cc1OC
InChIInChI=1S/C16H14ClN3O3S/c1-22-12-7-11-14(8-13(12)23-2)24-16(19-11)20-15(21)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyZDKSUSJLKLHCLR-UHFFFAOYSA-N
XLogP4.61
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
N-(5-chloro-2-methoxyphenyl)-2-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897513
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
CID 4525019
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7244543
2-(4-chlorophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43980508
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
N-(4-chloro-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 7513006
1-(3-chlorophenyl)-3-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]urea
CID 1185920

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea (CID 121081073) is 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea is COc1cc2nc(NC(=O)Nc3cccc(Cl)c3)sc2cc1OC.
What is the InChIKey of 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is ZDKSUSJLKLHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-22-12-7-11-14(8-13(12)23-2)24-16(19-11)20-15(21)18-10-5-3-4-9(17)6-10/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea?
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 363.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121081073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).