5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea

C28H26N4O2S2 — CID 162236937

IUPAC5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea
SMILESCOc1cc(-c2ccccc2)c2sc(N)nc2c1.COc1cc(NC(N)=S)cc(-c2ccccc2)c1
InChIInChI=1S/C14H12N2OS.C14H14N2OS/c1-17-10-7-11(9-5-3-2-4-6-9)13-12(8-10)16-14(15)18-13;1-17-13-8-11(10-5-3-2-4-6-10)7-12(9-13)16-14(15)18/h2-8H,1H3,(H2,15,16);2-9H,1H3,(H3,15,16,18)
InChIKeyZWELDIOMSLFYLC-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.57
Rot. Bonds5

About 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea

5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea (PubChem CID 162236937) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea.

Molecular Properties

Compound Name5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea
PubChem CID162236937
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC Name5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea
SMILESCOc1cc(-c2ccccc2)c2sc(N)nc2c1.COc1cc(NC(N)=S)cc(-c2ccccc2)c1
InChIInChI=1S/C14H12N2OS.C14H14N2OS/c1-17-10-7-11(9-5-3-2-4-6-9)13-12(8-10)16-14(15)18-13;1-17-13-8-11(10-5-3-2-4-6-10)7-12(9-13)16-14(15)18/h2-8H,1H3,(H2,15,16);2-9H,1H3,(H3,15,16,18)
InChIKeyZWELDIOMSLFYLC-UHFFFAOYSA-N
XLogP6.57
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea?
The IUPAC name of 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea (CID 162236937) is 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea.
What is the SMILES notation for 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea?
The canonical SMILES for 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea is COc1cc(-c2ccccc2)c2sc(N)nc2c1.COc1cc(NC(N)=S)cc(-c2ccccc2)c1.
What is the InChIKey of 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea?
The InChIKey is ZWELDIOMSLFYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS.C14H14N2OS/c1-17-10-7-11(9-5-3-2-4-6-9)13-12(8-10)16-14(15)18-13;1-17-13-8-11(10-5-3-2-4-6-10)7-12(9-13)16-14(15)18/h2-8H,1H3,(H2,15,16);2-9H,1H3,(H3,15,16,18).
What are the key properties of 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea?
5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea has a molecular weight of 514.68 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-phenyl-1,3-benzothiazol-2-amine;(3-methoxy-5-phenylphenyl)thiourea is sourced from PubChem (CID 162236937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).