2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

C18H17BrN4O2S — CID 110522518

IUPAC2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1Br
InChIInChI=1S/C18H17BrN4O2S/c1-10(2)25-15-6-3-11(7-13(15)19)9-21-23-17(24)12-4-5-14-16(8-12)26-18(20)22-14/h3-10H,1-2H3,(H2,20,22)(H,23,24)/b21-9-
InChIKeyDTBZVHXLUHVVLO-NKVSQWTQSA-N
MW433.33 g/mol
LogP4.19
Rot. Bonds5

About 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide

2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 110522518) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
PubChem CID110522518
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1Br
InChIInChI=1S/C18H17BrN4O2S/c1-10(2)25-15-6-3-11(7-13(15)19)9-21-23-17(24)12-4-5-14-16(8-12)26-18(20)22-14/h3-10H,1-2H3,(H2,20,22)(H,23,24)/b21-9-
InChIKeyDTBZVHXLUHVVLO-NKVSQWTQSA-N
XLogP4.19
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.19
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'}

Analyze 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-amino-N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522564
2-amino-N-[(Z)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522605
2-amino-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522484
2-amino-N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522532
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215777
2-amino-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522604
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526014
2-amino-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 110522559
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043451
3-amino-N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110512249
2-amino-N-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 136874279

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide (CID 110522518) is 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is CC(C)Oc1ccc(/C=N\NC(=O)c2ccc3nc(N)sc3c2)cc1Br.
What is the InChIKey of 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is DTBZVHXLUHVVLO-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-10(2)25-15-6-3-11(7-13(15)19)9-21-23-17(24)12-4-5-14-16(8-12)26-18(20)22-14/h3-10H,1-2H3,(H2,20,22)(H,23,24)/b21-9-.
What are the key properties of 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide?
2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 433.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 110522518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).