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

C14H10ClN3O4S — CID 70689540

IUPAC1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C14H10ClN3O4S/c15-8-2-1-3-9(6-8)16-14(20)17-10-4-5-11-12(7-10)23(21,22)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,20)
InChIKeyAWTUSQCNJGTEDT-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.42
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (PubChem CID 70689540) has the molecular formula C14H10ClN3O4S and a molecular weight of 351.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
PubChem CID70689540
Molecular FormulaC14H10ClN3O4S
Molecular Weight351.77 g/mol
Exact Mass351.01
IUPAC Name1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIInChI=1S/C14H10ClN3O4S/c15-8-2-1-3-9(6-8)16-14(20)17-10-4-5-11-12(7-10)23(21,22)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,20)
InChIKeyAWTUSQCNJGTEDT-UHFFFAOYSA-N
XLogP2.42
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea (CID 70689540) is 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)S(=O)(=O)NC2=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
The InChIKey is AWTUSQCNJGTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S/c15-8-2-1-3-9(6-8)16-14(20)17-10-4-5-11-12(7-10)23(21,22)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,20).
What are the key properties of 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea?
1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea has a molecular weight of 351.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)urea is sourced from PubChem (CID 70689540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).