5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole

C17H11ClN2OS2 — CID 2408981

IUPAC5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3csc(-c4ccccc4)n3)nc2c1
InChIInChI=1S/C17H11ClN2OS2/c18-12-6-7-15-14(8-12)20-17(21-15)23-10-13-9-22-16(19-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBGIUPSXGKUINAI-UHFFFAOYSA-N
MW358.88 g/mol
LogP5.90
Rot. Bonds4

About 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole

5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 2408981) has the molecular formula C17H11ClN2OS2 and a molecular weight of 358.88 g/mol. Its IUPAC name is 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID2408981
Molecular FormulaC17H11ClN2OS2
Molecular Weight358.88 g/mol
Exact Mass358.00
IUPAC Name5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3csc(-c4ccccc4)n3)nc2c1
InChIInChI=1S/C17H11ClN2OS2/c18-12-6-7-15-14(8-12)20-17(21-15)23-10-13-9-22-16(19-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBGIUPSXGKUINAI-UHFFFAOYSA-N
XLogP5.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 55318268
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 2442900
5-chloro-2-phenylsulfanyl-1,3-benzoxazole
CID 102425567
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-ethylphenyl)acetamide
CID 112779904
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 32758499
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 16539589
5-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 51208985
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 38871508
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 112779911

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole (CID 2408981) is 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole is Clc1ccc2oc(SCc3csc(-c4ccccc4)n3)nc2c1.
What is the InChIKey of 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is BGIUPSXGKUINAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS2/c18-12-6-7-15-14(8-12)20-17(21-15)23-10-13-9-22-16(19-13)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 358.88 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 2408981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).