[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea

C18H13N5O3S — CID 90047761

IUPAC[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea
SMILESNC(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C18H13N5O3S/c19-18(25)20-9-14-22-23-16(26-14)15(24)17-21-12-7-6-11(8-13(12)27-17)10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,25)
InChIKeyMJNVZFSKUIJLPR-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.75
Rot. Bonds5

About [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea

[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea (PubChem CID 90047761) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea.

Molecular Properties

Compound Name[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea
PubChem CID90047761
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea
SMILESNC(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1
InChIInChI=1S/C18H13N5O3S/c19-18(25)20-9-14-22-23-16(26-14)15(24)17-21-12-7-6-11(8-13(12)27-17)10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,25)
InChIKeyMJNVZFSKUIJLPR-UHFFFAOYSA-N
XLogP2.75
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea?
The IUPAC name of [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea (CID 90047761) is [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea.
What is the SMILES notation for [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea?
The canonical SMILES for [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea is NC(=O)NCc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1.
What is the InChIKey of [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea?
The InChIKey is MJNVZFSKUIJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c19-18(25)20-9-14-22-23-16(26-14)15(24)17-21-12-7-6-11(8-13(12)27-17)10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,25).
What are the key properties of [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea?
[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea has a molecular weight of 379.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea is sourced from PubChem (CID 90047761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).