(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C20H19ClN2O2S — CID 40604034

IUPAC(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc2sc(NC(=O)/C=C/c3ccc(C(C)C)cc3)nc2cc1Cl
InChIInChI=1S/C20H19ClN2O2S/c1-12(2)14-7-4-13(5-8-14)6-9-19(24)23-20-22-16-10-15(21)17(25-3)11-18(16)26-20/h4-12H,1-3H3,(H,22,23,24)/b9-6+
InChIKeyVFKZBHVCCKSIRI-RMKNXTFCSA-N
MW386.90 g/mol
LogP5.73
Rot. Bonds5

About (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 40604034) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID40604034
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc2sc(NC(=O)/C=C/c3ccc(C(C)C)cc3)nc2cc1Cl
InChIInChI=1S/C20H19ClN2O2S/c1-12(2)14-7-4-13(5-8-14)6-9-19(24)23-20-22-16-10-15(21)17(25-3)11-18(16)26-20/h4-12H,1-3H3,(H,22,23,24)/b9-6+
InChIKeyVFKZBHVCCKSIRI-RMKNXTFCSA-N
XLogP5.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 960157
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
(E)-N-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1121350
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 953037
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 5188000
(Z)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 43952372
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 46742320

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 40604034) is (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is COc1cc2sc(NC(=O)/C=C/c3ccc(C(C)C)cc3)nc2cc1Cl.
What is the InChIKey of (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is VFKZBHVCCKSIRI-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-12(2)14-7-4-13(5-8-14)6-9-19(24)23-20-22-16-10-15(21)17(25-3)11-18(16)26-20/h4-12H,1-3H3,(H,22,23,24)/b9-6+.
What are the key properties of (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 386.90 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 40604034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).