1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea

C25H25N3O3S — CID 25114360

IUPAC1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3O3S/c1-25(2,3)16-12-13-21(30-4)20(14-16)27-23(29)26-17-8-7-9-18(15-17)31-24-28-19-10-5-6-11-22(19)32-24/h5-15H,1-4H3,(H2,26,27,29)
InChIKeySQHDICHGUJULMQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP7.04
Rot. Bonds5

About 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea

1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea (PubChem CID 25114360) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
PubChem CID25114360
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2nc3ccccc3s2)c1
InChIInChI=1S/C25H25N3O3S/c1-25(2,3)16-12-13-21(30-4)20(14-16)27-23(29)26-17-8-7-9-18(15-17)31-24-28-19-10-5-6-11-22(19)32-24/h5-15H,1-4H3,(H2,26,27,29)
InChIKeySQHDICHGUJULMQ-UHFFFAOYSA-N
XLogP7.04
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-(5-tert-butyl-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 17298469
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide
CID 88865818
1-(4-tert-butylphenyl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
CID 122183074
3-acetamido-N-(5-tert-butyl-2-methoxyphenyl)benzamide
CID 167854424
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
N-(5-tert-butyl-2-methoxyphenyl)-3-phenoxypropanamide
CID 4856932
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea (CID 25114360) is 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1cccc(Oc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The InChIKey is SQHDICHGUJULMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-25(2,3)16-12-13-21(30-4)20(14-16)27-23(29)26-17-8-7-9-18(15-17)31-24-28-19-10-5-6-11-22(19)32-24/h5-15H,1-4H3,(H2,26,27,29).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea has a molecular weight of 447.56 g/mol, XLogP of 7.04, 5 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-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea is sourced from PubChem (CID 25114360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).