1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea

C16H15N7O2S2 — CID 22971046

IUPAC1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4n[nH]nc4c3)s2)o1
InChIInChI=1S/C16H15N7O2S2/c1-2-10-6-17-13(25-10)8-26-14-7-18-16(27-14)20-15(24)19-9-3-4-11-12(5-9)22-23-21-11/h3-7H,2,8H2,1H3,(H,21,22,23)(H2,18,19,20,24)
InChIKeyILBIGAUNCDNYFZ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.90
Rot. Bonds6

About 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea

1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea (PubChem CID 22971046) has the molecular formula C16H15N7O2S2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
PubChem CID22971046
Molecular FormulaC16H15N7O2S2
Molecular Weight401.48 g/mol
Exact Mass401.07
IUPAC Name1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CSc2cnc(NC(=O)Nc3ccc4n[nH]nc4c3)s2)o1
InChIInChI=1S/C16H15N7O2S2/c1-2-10-6-17-13(25-10)8-26-14-7-18-16(27-14)20-15(24)19-9-3-4-11-12(5-9)22-23-21-11/h3-7H,2,8H2,1H3,(H,21,22,23)(H2,18,19,20,24)
InChIKeyILBIGAUNCDNYFZ-UHFFFAOYSA-N
XLogP3.90
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea (CID 22971046) is 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea is CCc1cnc(CSc2cnc(NC(=O)Nc3ccc4n[nH]nc4c3)s2)o1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
The InChIKey is ILBIGAUNCDNYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2S2/c1-2-10-6-17-13(25-10)8-26-14-7-18-16(27-14)20-15(24)19-9-3-4-11-12(5-9)22-23-21-11/h3-7H,2,8H2,1H3,(H,21,22,23)(H2,18,19,20,24).
What are the key properties of 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea?
1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea has a molecular weight of 401.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-3-[5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 22971046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).