2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C14H10Cl2N2O3S — CID 45387882

IUPAC2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H10Cl2N2O3S/c15-10-3-1-8(5-11(10)16)2-4-12(19)18-14-17-9(7-22-14)6-13(20)21/h1-5,7H,6H2,(H,20,21)(H,17,18,19)/b4-2+
InChIKeyQIEQZBMKYZSLPN-DUXPYHPUSA-N
MW357.22 g/mol
LogP3.73
Rot. Bonds5

About 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 45387882) has the molecular formula C14H10Cl2N2O3S and a molecular weight of 357.22 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID45387882
Molecular FormulaC14H10Cl2N2O3S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H10Cl2N2O3S/c15-10-3-1-8(5-11(10)16)2-4-12(19)18-14-17-9(7-22-14)6-13(20)21/h1-5,7H,6H2,(H,20,21)(H,17,18,19)/b4-2+
InChIKeyQIEQZBMKYZSLPN-DUXPYHPUSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592
2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535139
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245
(E)-3-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108750683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 45387882) is 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QIEQZBMKYZSLPN-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3S/c15-10-3-1-8(5-11(10)16)2-4-12(19)18-14-17-9(7-22-14)6-13(20)21/h1-5,7H,6H2,(H,20,21)(H,17,18,19)/b4-2+.
What are the key properties of 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 357.22 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 45387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).