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

C17H11ClIN3OS — CID 168583468

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
SMILESClc1ncc(CNc2ccc3oc(-c4cccc(I)c4)nc3c2)s1
InChIInChI=1S/C17H11ClIN3OS/c18-17-21-9-13(24-17)8-20-12-4-5-15-14(7-12)22-16(23-15)10-2-1-3-11(19)6-10/h1-7,9,20H,8H2
InChIKeyMJUVNHBLXLUOQQ-UHFFFAOYSA-N
MW467.72 g/mol
LogP5.82
Rot. Bonds4

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine (PubChem CID 168583468) has the molecular formula C17H11ClIN3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
PubChem CID168583468
Molecular FormulaC17H11ClIN3OS
Molecular Weight467.72 g/mol
Exact Mass466.94
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
SMILESClc1ncc(CNc2ccc3oc(-c4cccc(I)c4)nc3c2)s1
InChIInChI=1S/C17H11ClIN3OS/c18-17-21-9-13(24-17)8-20-12-4-5-15-14(7-12)22-16(23-15)10-2-1-3-11(19)6-10/h1-7,9,20H,8H2
InChIKeyMJUVNHBLXLUOQQ-UHFFFAOYSA-N
XLogP5.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 168582413
3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3669842
2-(3-iodophenyl)-[1,3]oxazolo[4,5-c]pyridine
CID 91677478
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
5-chloro-2-(3-iodophenyl)-1,3-benzoxazol-6-amine
CID 113331594
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoroquinolin-6-amine
CID 168581212
5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538346
N-ethyl-2-(4-iodophenyl)-1,3-benzoxazol-5-amine
CID 91682505
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-quinolin-3-ylaniline
CID 168581849

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine (CID 168583468) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine is Clc1ncc(CNc2ccc3oc(-c4cccc(I)c4)nc3c2)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is MJUVNHBLXLUOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClIN3OS/c18-17-21-9-13(24-17)8-20-12-4-5-15-14(7-12)22-16(23-15)10-2-1-3-11(19)6-10/h1-7,9,20H,8H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 467.72 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 168583468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).