2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide

C19H15ClN4O2S — CID 58470317

IUPAC2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)c(Cl)c2s1
InChIInChI=1S/C19H15ClN4O2S/c20-18-13(12-4-2-1-3-5-12)6-7-14-19(18)27-17(24-14)10-15(25)23-11-16(26)22-9-8-21/h1-7H,9-11H2,(H,22,26)(H,23,25)
InChIKeyBNTOXIKIARFDMN-UHFFFAOYSA-N
MW398.88 g/mol
LogP2.92
Rot. Bonds6

About 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide

2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide (PubChem CID 58470317) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
PubChem CID58470317
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)c(Cl)c2s1
InChIInChI=1S/C19H15ClN4O2S/c20-18-13(12-4-2-1-3-5-12)6-7-14-19(18)27-17(24-14)10-15(25)23-11-16(26)22-9-8-21/h1-7H,9-11H2,(H,22,26)(H,23,25)
InChIKeyBNTOXIKIARFDMN-UHFFFAOYSA-N
XLogP2.92
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
CID 143975832
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88895000
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 88913925
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
CID 58470249
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470343

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide (CID 58470317) is 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide is N#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)c(Cl)c2s1.
What is the InChIKey of 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide?
The InChIKey is BNTOXIKIARFDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-18-13(12-4-2-1-3-5-12)6-7-14-19(18)27-17(24-14)10-15(25)23-11-16(26)22-9-8-21/h1-7H,9-11H2,(H,22,26)(H,23,25).
What are the key properties of 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide?
2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide has a molecular weight of 398.88 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 58470317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).