1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea

C15H13N3O3S — CID 142259708

IUPAC1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)Nc3ccc(O)c(O)c3)ccc2s1
InChIInChI=1S/C15H13N3O3S/c1-8-16-11-6-9(3-5-14(11)22-8)17-15(21)18-10-2-4-12(19)13(20)7-10/h2-7,19-20H,1H3,(H2,17,18,21)
InChIKeyLEIXOCFLLPNHFZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.66
Rot. Bonds2

About 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea

1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea (PubChem CID 142259708) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
PubChem CID142259708
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
SMILESCc1nc2cc(NC(=O)Nc3ccc(O)c(O)c3)ccc2s1
InChIInChI=1S/C15H13N3O3S/c1-8-16-11-6-9(3-5-14(11)22-8)17-15(21)18-10-2-4-12(19)13(20)7-10/h2-7,19-20H,1H3,(H2,17,18,21)
InChIKeyLEIXOCFLLPNHFZ-UHFFFAOYSA-N
XLogP3.66
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11603230
N-(2-methyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 110442376
N-(2-methyl-1,3-benzothiazol-5-yl)-5-sulfamoylfuran-2-carboxamide
CID 112525636
5-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-1,3-oxazole-2-carboxamide
CID 112525625
3-fluoro-4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 11301035
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858123
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea (CID 142259708) is 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea is Cc1nc2cc(NC(=O)Nc3ccc(O)c(O)c3)ccc2s1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea?
The InChIKey is LEIXOCFLLPNHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-8-16-11-6-9(3-5-14(11)22-8)17-15(21)18-10-2-4-12(19)13(20)7-10/h2-7,19-20H,1H3,(H2,17,18,21).
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea?
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea has a molecular weight of 315.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea is sourced from PubChem (CID 142259708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).