N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine

C18H14ClN3OS — CID 71887188

IUPACN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine
SMILESCc1sc(CNc2nc3ccccc3o2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3OS/c1-11-17(12-6-8-13(19)9-7-12)22-16(24-11)10-20-18-21-14-4-2-3-5-15(14)23-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZYNIYBVPNAROCW-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.53
Rot. Bonds4

About N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine

N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 71887188) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine
PubChem CID71887188
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC NameN-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine
SMILESCc1sc(CNc2nc3ccccc3o2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3OS/c1-11-17(12-6-8-13(19)9-7-12)22-16(24-11)10-20-18-21-14-4-2-3-5-15(14)23-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyZYNIYBVPNAROCW-UHFFFAOYSA-N
XLogP5.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine (CID 71887188) is N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine is Cc1sc(CNc2nc3ccccc3o2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is ZYNIYBVPNAROCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-11-17(12-6-8-13(19)9-7-12)22-16(24-11)10-20-18-21-14-4-2-3-5-15(14)23-18/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine?
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 355.85 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71887188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).