2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide

C18H13Cl2N3O2S — CID 88576606

IUPAC2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESCC1=NC2C=C(Cl)C(c3cnc(NC(=O)c4ccccc4Cl)s3)=CC2O1
InChIInChI=1S/C18H13Cl2N3O2S/c1-9-22-14-7-13(20)11(6-15(14)25-9)16-8-21-18(26-16)23-17(24)10-4-2-3-5-12(10)19/h2-8,14-15H,1H3,(H,21,23,24)
InChIKeyCDXYNGVYCHZKEX-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.75
Rot. Bonds3

About 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide

2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 88576606) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID88576606
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESCC1=NC2C=C(Cl)C(c3cnc(NC(=O)c4ccccc4Cl)s3)=CC2O1
InChIInChI=1S/C18H13Cl2N3O2S/c1-9-22-14-7-13(20)11(6-15(14)25-9)16-8-21-18(26-16)23-17(24)10-4-2-3-5-12(10)19/h2-8,14-15H,1H3,(H,21,23,24)
InChIKeyCDXYNGVYCHZKEX-UHFFFAOYSA-N
XLogP4.75
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide (CID 88576606) is 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide is CC1=NC2C=C(Cl)C(c3cnc(NC(=O)c4ccccc4Cl)s3)=CC2O1.
What is the InChIKey of 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is CDXYNGVYCHZKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c1-9-22-14-7-13(20)11(6-15(14)25-9)16-8-21-18(26-16)23-17(24)10-4-2-3-5-12(10)19/h2-8,14-15H,1H3,(H,21,23,24).
What are the key properties of 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide?
2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 406.29 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(5-chloro-2-methyl-3a,7a-dihydro-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 88576606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).