(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid

C19H13ClN2O3S — CID 22148264

IUPAC(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ncc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C19H13ClN2O3S/c20-14-9-5-4-8-13(14)16-11-21-17(26-16)10-15(19(24)25)22-18(23)12-6-2-1-3-7-12/h1-11H,(H,22,23)(H,24,25)/b15-10+
InChIKeyBMNYOOZWYGWTEB-XNTDXEJSSA-N
MW384.84 g/mol
LogP4.32
Rot. Bonds5

About (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid

(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 22148264) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID22148264
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ncc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C19H13ClN2O3S/c20-14-9-5-4-8-13(14)16-11-21-17(26-16)10-15(19(24)25)22-18(23)12-6-2-1-3-7-12/h1-11H,(H,22,23)(H,24,25)/b15-10+
InChIKeyBMNYOOZWYGWTEB-XNTDXEJSSA-N
XLogP4.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.32
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

(E)-2-benzamido-3-[4-(2-chlorophenyl)phenyl]prop-2-enoic acid
CID 22148158
(E)-2-benzamido-3-[6-(2-chlorophenyl)-2-pyridinyl]prop-2-enoic acid
CID 22148102
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 22148264) is (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1ncc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is BMNYOOZWYGWTEB-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c20-14-9-5-4-8-13(14)16-11-21-17(26-16)10-15(19(24)25)22-18(23)12-6-2-1-3-7-12/h1-11H,(H,22,23)(H,24,25)/b15-10+.
What are the key properties of (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 384.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).