3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C11H8BrN3OS — CID 887856

IUPAC3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nncs1
InChIInChI=1S/C11H8BrN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16)
InChIKeyWKLKCCUBNJPEPE-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.95
Rot. Bonds3

About 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 887856) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID887856
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC Name3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1nncs1
InChIInChI=1S/C11H8BrN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16)
InChIKeyWKLKCCUBNJPEPE-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6289125
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4621052
3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 732155
3-(4-bromothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 71870762
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(2E,4E)-N-(1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 122358747
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3710976
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
3-(4-bromophenyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 4643848
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
3-(4-bromophenyl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393521
4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361550

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 887856) is 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)Nc1nncs1.
What is the InChIKey of 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is WKLKCCUBNJPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c12-9-4-1-8(2-5-9)3-6-10(16)14-11-15-13-7-17-11/h1-7H,(H,14,15,16).
What are the key properties of 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 310.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 887856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).