(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide

C14H13ClN2OS — CID 108768245

IUPAC(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc(CCl)cs2)cc1
InChIInChI=1S/C14H13ClN2OS/c1-10-2-4-11(5-3-10)6-7-13(18)17-14-16-12(8-15)9-19-14/h2-7,9H,8H2,1H3,(H,16,17,18)/b7-6+
InChIKeyHFISFJFZZQEOBR-VOTSOKGWSA-N
MW292.79 g/mol
LogP3.84
Rot. Bonds4

About (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 108768245) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID108768245
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2nc(CCl)cs2)cc1
InChIInChI=1S/C14H13ClN2OS/c1-10-2-4-11(5-3-10)6-7-13(18)17-14-16-12(8-15)9-19-14/h2-7,9H,8H2,1H3,(H,16,17,18)/b7-6+
InChIKeyHFISFJFZZQEOBR-VOTSOKGWSA-N
XLogP3.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
(E)-3-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108750683
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
3-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4621052
(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3315270
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 108768245) is (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2nc(CCl)cs2)cc1.
What is the InChIKey of (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is HFISFJFZZQEOBR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-10-2-4-11(5-3-10)6-7-13(18)17-14-16-12(8-15)9-19-14/h2-7,9H,8H2,1H3,(H,16,17,18)/b7-6+.
What are the key properties of (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 292.79 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108768245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).