3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide

C16H10BrClN2OS — CID 4598308

IUPAC3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H10BrClN2OS/c17-11-4-1-10(2-5-11)3-8-15(21)20-16-19-13-7-6-12(18)9-14(13)22-16/h1-9H,(H,19,20,21)
InChIKeyKZBBUAHWTAWEBM-UHFFFAOYSA-N
MW393.69 g/mol
LogP5.36
Rot. Bonds3

About 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide

3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 4598308) has the molecular formula C16H10BrClN2OS and a molecular weight of 393.69 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID4598308
Molecular FormulaC16H10BrClN2OS
Molecular Weight393.69 g/mol
Exact Mass391.94
IUPAC Name3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H10BrClN2OS/c17-11-4-1-10(2-5-11)3-8-15(21)20-16-19-13-7-6-12(18)9-14(13)22-16/h1-9H,(H,19,20,21)
InChIKeyKZBBUAHWTAWEBM-UHFFFAOYSA-N
XLogP5.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 4507456
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enamide
CID 19211880
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8582396
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046610
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098475
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(4-bromophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 1290272

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 4598308) is 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is KZBBUAHWTAWEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2OS/c17-11-4-1-10(2-5-11)3-8-15(21)20-16-19-13-7-6-12(18)9-14(13)22-16/h1-9H,(H,19,20,21).
What are the key properties of 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 393.69 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4598308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).