(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide

C16H12BrN3OS — CID 91680996

IUPAC(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide
SMILESNc1nc2c(Br)cc(NC(=O)/C=C/c3ccccc3)cc2s1
InChIInChI=1S/C16H12BrN3OS/c17-12-8-11(9-13-15(12)20-16(18)22-13)19-14(21)7-6-10-4-2-1-3-5-10/h1-9H,(H2,18,20)(H,19,21)/b7-6+
InChIKeyDGQLXYBEPWZSII-VOTSOKGWSA-N
MW374.26 g/mol
LogP4.29
Rot. Bonds3

About (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide

(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide (PubChem CID 91680996) has the molecular formula C16H12BrN3OS and a molecular weight of 374.26 g/mol. Its IUPAC name is (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide
PubChem CID91680996
Molecular FormulaC16H12BrN3OS
Molecular Weight374.26 g/mol
Exact Mass372.99
IUPAC Name(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide
SMILESNc1nc2c(Br)cc(NC(=O)/C=C/c3ccccc3)cc2s1
InChIInChI=1S/C16H12BrN3OS/c17-12-8-11(9-13-15(12)20-16(18)22-13)19-14(21)7-6-10-4-2-1-3-5-10/h1-9H,(H2,18,20)(H,19,21)/b7-6+
InChIKeyDGQLXYBEPWZSII-VOTSOKGWSA-N
XLogP4.29
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-chlorobenzamide
CID 91680546
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 91681034
(E)-N-(4-bromo-3-iodophenyl)-3-phenylprop-2-enamide
CID 114259316
(E)-N-(1-benzothiophen-5-yl)-3-phenylprop-2-enamide
CID 2423036
(E)-N-(2-amino-1,3-benzothiazol-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;ethane
CID 142253716
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3,5-dichloro-4-methoxybenzamide
CID 91680662
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 91680781
(E)-N-(5-amino-2-fluorophenyl)-3-phenylprop-2-enamide
CID 43600104
N-(4-bromo-2-hydrazinyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 91680445
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide (CID 91680996) is (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide is Nc1nc2c(Br)cc(NC(=O)/C=C/c3ccccc3)cc2s1.
What is the InChIKey of (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide?
The InChIKey is DGQLXYBEPWZSII-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H12BrN3OS/c17-12-8-11(9-13-15(12)20-16(18)22-13)19-14(21)7-6-10-4-2-1-3-5-10/h1-9H,(H2,18,20)(H,19,21)/b7-6+.
What are the key properties of (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide?
(E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide has a molecular weight of 374.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-amino-4-bromo-1,3-benzothiazol-6-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 91680996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).