2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide

C20H20Cl2N4O2S — CID 110522713

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
SMILESCC(C)COc1c(Cl)cc(/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(2)10-28-19-14(21)5-13(6-15(19)22)9-24-26-18(27)8-12-3-4-16-17(7-12)29-20(23)25-16/h3-7,9,11H,8,10H2,1-2H3,(H2,23,25)(H,26,27)/b24-9-
InChIKeyMTQZPFSVSPQYIG-OPVMPGTRSA-N
MW451.38 g/mol
LogP4.91
Rot. Bonds7

About 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide (PubChem CID 110522713) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
PubChem CID110522713
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
SMILESCC(C)COc1c(Cl)cc(/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1Cl
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(2)10-28-19-14(21)5-13(6-15(19)22)9-24-26-18(27)8-12-3-4-16-17(7-12)29-20(23)25-16/h3-7,9,11H,8,10H2,1-2H3,(H2,23,25)(H,26,27)/b24-9-
InChIKeyMTQZPFSVSPQYIG-OPVMPGTRSA-N
XLogP4.91
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]acetamide
CID 110522702
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 136874296
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110522694
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 110522782
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 110522655
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]acetamide
CID 110522633
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 110522784
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
CID 110522669
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110522643
N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515613
1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
CID 110508390
N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515329

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide (CID 110522713) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide is CC(C)COc1c(Cl)cc(/C=N\NC(=O)Cc2ccc3nc(N)sc3c2)cc1Cl.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
The InChIKey is MTQZPFSVSPQYIG-OPVMPGTRSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-11(2)10-28-19-14(21)5-13(6-15(19)22)9-24-26-18(27)8-12-3-4-16-17(7-12)29-20(23)25-16/h3-7,9,11H,8,10H2,1-2H3,(H2,23,25)(H,26,27)/b24-9-.
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide has a molecular weight of 451.38 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 110522713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).