(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C15H15ClN4S — CID 8812738

IUPAC(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cc(Cl)ccc2N(C)C)n1
InChIInChI=1S/C15H15ClN4S/c1-10-9-21-15(19-10)11(7-17)8-18-13-6-12(16)4-5-14(13)20(2)3/h4-6,8-9,18H,1-3H3/b11-8+
InChIKeyDWUVIYDLVIQFPE-DHZHZOJOSA-N
MW318.83 g/mol
LogP4.15
Rot. Bonds4

About (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812738) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8812738
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cc(Cl)ccc2N(C)C)n1
InChIInChI=1S/C15H15ClN4S/c1-10-9-21-15(19-10)11(7-17)8-18-13-6-12(16)4-5-14(13)20(2)3/h4-6,8-9,18H,1-3H3/b11-8+
InChIKeyDWUVIYDLVIQFPE-DHZHZOJOSA-N
XLogP4.15
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812410
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-3-[[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811818

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812738) is (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2cc(Cl)ccc2N(C)C)n1.
What is the InChIKey of (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is DWUVIYDLVIQFPE-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-10-9-21-15(19-10)11(7-17)8-18-13-6-12(16)4-5-14(13)20(2)3/h4-6,8-9,18H,1-3H3/b11-8+.
What are the key properties of (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 318.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).