1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea

C19H15N3O2S2 — CID 2815637

IUPAC1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H15N3O2S2/c1-24-15-8-4-2-6-13(15)21-19(23)22-17-12(10-11-25-17)18-20-14-7-3-5-9-16(14)26-18/h2-11H,1H3,(H2,21,22,23)
InChIKeyXPRSZXMNSHROBI-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.68
Rot. Bonds4

About 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea

1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 2815637) has the molecular formula C19H15N3O2S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea
PubChem CID2815637
Molecular FormulaC19H15N3O2S2
Molecular Weight381.48 g/mol
Exact Mass381.06
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C19H15N3O2S2/c1-24-15-8-4-2-6-13(15)21-19(23)22-17-12(10-11-25-17)18-20-14-7-3-5-9-16(14)26-18/h2-11H,1H3,(H2,21,22,23)
InChIKeyXPRSZXMNSHROBI-UHFFFAOYSA-N
XLogP5.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea (CID 2815637) is 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is XPRSZXMNSHROBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S2/c1-24-15-8-4-2-6-13(15)21-19(23)22-17-12(10-11-25-17)18-20-14-7-3-5-9-16(14)26-18/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea?
1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 381.48 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 2815637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).