N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C16H9Cl2N3O2S2 — CID 90486805

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H9Cl2N3O2S2/c17-8-1-3-12-10(5-8)20-16(23-12)24-7-14(22)21-15-19-11-6-9(18)2-4-13(11)25-15/h1-6H,7H2,(H,19,21,22)
InChIKeyCXHHKKLJOBBJSE-UHFFFAOYSA-N
MW410.31 g/mol
LogP5.48
Rot. Bonds4

About N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 90486805) has the molecular formula C16H9Cl2N3O2S2 and a molecular weight of 410.31 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID90486805
Molecular FormulaC16H9Cl2N3O2S2
Molecular Weight410.31 g/mol
Exact Mass408.95
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2o1)Nc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H9Cl2N3O2S2/c17-8-1-3-12-10(5-8)20-16(23-12)24-7-14(22)21-15-19-11-6-9(18)2-4-13(11)25-15/h1-6H,7H2,(H,19,21,22)
InChIKeyCXHHKKLJOBBJSE-UHFFFAOYSA-N
XLogP5.48
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 90486799
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4669655
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177310506
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 4257227
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide
CID 4600571
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 112779911
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19727839
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2110304
4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78761287

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 90486805) is N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(Cl)ccc2o1)Nc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is CXHHKKLJOBBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2S2/c17-8-1-3-12-10(5-8)20-16(23-12)24-7-14(22)21-15-19-11-6-9(18)2-4-13(11)25-15/h1-6H,7H2,(H,19,21,22).
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 410.31 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 90486805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).