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

C17H12ClN3O3S2 — CID 90486799

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4o3)nc2c1
InChIInChI=1S/C17H12ClN3O3S2/c1-23-10-3-5-14-12(7-10)19-16(26-14)21-15(22)8-25-17-20-11-6-9(18)2-4-13(11)24-17/h2-7H,8H2,1H3,(H,19,21,22)
InChIKeyTXRQADKAWNLFBI-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.83
Rot. Bonds5

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

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 90486799) has the molecular formula C17H12ClN3O3S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID90486799
Molecular FormulaC17H12ClN3O3S2
Molecular Weight405.89 g/mol
Exact Mass405.00
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4o3)nc2c1
InChIInChI=1S/C17H12ClN3O3S2/c1-23-10-3-5-14-12(7-10)19-16(26-14)21-15(22)8-25-17-20-11-6-9(18)2-4-13(11)24-17/h2-7H,8H2,1H3,(H,19,21,22)
InChIKeyTXRQADKAWNLFBI-UHFFFAOYSA-N
XLogP4.83
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-1,3-benzothiazol-2-yl)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 90486805
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-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4669655
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 5201245
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-methoxyphenyl)acetamide
CID 2379808
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 25044659
dimethyl 2-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 5026012
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23768398
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877
(2R)-2-[(4-chlorophenyl)methyl]-N,N'-bis(5-methoxy-1,3-benzothiazol-2-yl)butanediamide
CID 98201500
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3985125

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 90486799) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4o3)nc2c1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is TXRQADKAWNLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S2/c1-23-10-3-5-14-12(7-10)19-16(26-14)21-15(22)8-25-17-20-11-6-9(18)2-4-13(11)24-17/h2-7H,8H2,1H3,(H,19,21,22).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 405.89 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 90486799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).