(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

C12H7Cl3N2O2S — CID 88641123

IUPAC(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
SMILESNc1nc(/C(=C/c2c(Cl)ccc(Cl)c2Cl)C(=O)O)cs1
InChIInChI=1S/C12H7Cl3N2O2S/c13-7-1-2-8(14)10(15)5(7)3-6(11(18)19)9-4-20-12(16)17-9/h1-4H,(H2,16,17)(H,18,19)/b6-3-
InChIKeyQRYUBLZRAQNVMZ-UTCJRWHESA-N
MW349.63 g/mol
LogP4.31
Rot. Bonds3

About (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid (PubChem CID 88641123) has the molecular formula C12H7Cl3N2O2S and a molecular weight of 349.63 g/mol. Its IUPAC name is (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
PubChem CID88641123
Molecular FormulaC12H7Cl3N2O2S
Molecular Weight349.63 g/mol
Exact Mass347.93
IUPAC Name(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
SMILESNc1nc(/C(=C/c2c(Cl)ccc(Cl)c2Cl)C(=O)O)cs1
InChIInChI=1S/C12H7Cl3N2O2S/c13-7-1-2-8(14)10(15)5(7)3-6(11(18)19)9-4-20-12(16)17-9/h1-4H,(H2,16,17)(H,18,19)/b6-3-
InChIKeyQRYUBLZRAQNVMZ-UTCJRWHESA-N
XLogP4.31
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid (CID 88641123) is (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid is Nc1nc(/C(=C/c2c(Cl)ccc(Cl)c2Cl)C(=O)O)cs1.
What is the InChIKey of (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
The InChIKey is QRYUBLZRAQNVMZ-UTCJRWHESA-N. The full InChI is InChI=1S/C12H7Cl3N2O2S/c13-7-1-2-8(14)10(15)5(7)3-6(11(18)19)9-4-20-12(16)17-9/h1-4H,(H2,16,17)(H,18,19)/b6-3-.
What are the key properties of (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid?
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid has a molecular weight of 349.63 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 88641123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).