(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C13H10BrN3S — CID 8811115

IUPAC(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H10BrN3S/c1-9-8-18-13(17-9)10(6-15)7-16-12-4-2-11(14)3-5-12/h2-5,7-8,16H,1H3/b10-7+
InChIKeyVLWQMAXPUCUYFB-JXMROGBWSA-N
MW320.22 g/mol
LogP4.19
Rot. Bonds3

About (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811115) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811115
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H10BrN3S/c1-9-8-18-13(17-9)10(6-15)7-16-12-4-2-11(14)3-5-12/h2-5,7-8,16H,1H3/b10-7+
InChIKeyVLWQMAXPUCUYFB-JXMROGBWSA-N
XLogP4.19
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
CID 8811194
3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352029
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812078
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 8811379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811115) is (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccc(Br)cc2)n1.
What is the InChIKey of (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is VLWQMAXPUCUYFB-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10BrN3S/c1-9-8-18-13(17-9)10(6-15)7-16-12-4-2-11(14)3-5-12/h2-5,7-8,16H,1H3/b10-7+.
What are the key properties of (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 320.22 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).