1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea

C18H19N3O4S — CID 41437655

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)Nc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O4S/c1-23-13-8-11(9-14(24-2)16(13)25-3)10-19-17(22)21-18-20-12-6-4-5-7-15(12)26-18/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyNQSAXXRZVXXIQL-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.64
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea (PubChem CID 41437655) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
PubChem CID41437655
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(CNC(=O)Nc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O4S/c1-23-13-8-11(9-14(24-2)16(13)25-3)10-19-17(22)21-18-20-12-6-4-5-7-15(12)26-18/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyNQSAXXRZVXXIQL-UHFFFAOYSA-N
XLogP3.64
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea (CID 41437655) is 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea is COc1cc(CNC(=O)Nc2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
The InChIKey is NQSAXXRZVXXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-23-13-8-11(9-14(24-2)16(13)25-3)10-19-17(22)21-18-20-12-6-4-5-7-15(12)26-18/h4-9H,10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea has a molecular weight of 373.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 41437655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).