1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

C17H18N4O3S — CID 72842438

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C17H18N4O3S/c1-9-18-15-11(4-3-5-14(15)25-9)20-16(22)19-10-6-7-12-13(8-10)24-17(23)21(12)2/h6-8,11H,3-5H2,1-2H3,(H2,19,20,22)
InChIKeyKCSWXSFIHSFBDD-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.10
Rot. Bonds2

About 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (PubChem CID 72842438) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
PubChem CID72842438
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
SMILESCc1nc2c(s1)CCCC2NC(=O)Nc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C17H18N4O3S/c1-9-18-15-11(4-3-5-14(15)25-9)20-16(22)19-10-6-7-12-13(8-10)24-17(23)21(12)2/h6-8,11H,3-5H2,1-2H3,(H2,19,20,22)
InChIKeyKCSWXSFIHSFBDD-UHFFFAOYSA-N
XLogP3.10
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea (CID 72842438) is 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is Cc1nc2c(s1)CCCC2NC(=O)Nc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
The InChIKey is KCSWXSFIHSFBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-9-18-15-11(4-3-5-14(15)25-9)20-16(22)19-10-6-7-12-13(8-10)24-17(23)21(12)2/h6-8,11H,3-5H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea?
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea has a molecular weight of 358.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea is sourced from PubChem (CID 72842438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).