2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide

C16H13ClN4O2S — CID 136874296

IUPAC2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(O)c(Cl)c3)cc2s1
InChIInChI=1S/C16H13ClN4O2S/c17-11-5-10(2-4-13(11)22)8-19-21-15(23)7-9-1-3-12-14(6-9)24-16(18)20-12/h1-6,8,22H,7H2,(H2,18,20)(H,21,23)/b19-8-
InChIKeyMOGMJEKSNIKJSK-UWVJOHFNSA-N
MW360.83 g/mol
LogP2.93
Rot. Bonds4

About 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide

2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136874296) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136874296
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESNc1nc2ccc(CC(=O)N/N=C\c3ccc(O)c(Cl)c3)cc2s1
InChIInChI=1S/C16H13ClN4O2S/c17-11-5-10(2-4-13(11)22)8-19-21-15(23)7-9-1-3-12-14(6-9)24-16(18)20-12/h1-6,8,22H,7H2,(H2,18,20)(H,21,23)/b19-8-
InChIKeyMOGMJEKSNIKJSK-UWVJOHFNSA-N
XLogP2.93
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)methylideneamino]acetamide
CID 110522782
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)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]acetamide
CID 110522713
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-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)-[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
2-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 93224601
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428714
2-amino-N-[(Z)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522605

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide (CID 136874296) is 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide is Nc1nc2ccc(CC(=O)N/N=C\c3ccc(O)c(Cl)c3)cc2s1.
What is the InChIKey of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MOGMJEKSNIKJSK-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-11-5-10(2-4-13(11)22)8-19-21-15(23)7-9-1-3-12-14(6-9)24-16(18)20-12/h1-6,8,22H,7H2,(H2,18,20)(H,21,23)/b19-8-.
What are the key properties of 2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide?
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 360.83 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 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-chloro-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136874296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).