(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide

C22H16ClN3OS — CID 121024942

IUPAC(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccccc2Cl)cccc1-c1nc2cccnc2s1
InChIInChI=1S/C22H16ClN3OS/c1-14-16(21-26-19-10-5-13-24-22(19)28-21)7-4-9-18(14)25-20(27)12-11-15-6-2-3-8-17(15)23/h2-13H,1H3,(H,25,27)/b12-11+
InChIKeyVJTWDTAGXTVQBH-VAWYXSNFSA-N
MW405.91 g/mol
LogP5.97
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide (PubChem CID 121024942) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
PubChem CID121024942
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2ccccc2Cl)cccc1-c1nc2cccnc2s1
InChIInChI=1S/C22H16ClN3OS/c1-14-16(21-26-19-10-5-13-24-22(19)28-21)7-4-9-18(14)25-20(27)12-11-15-6-2-3-8-17(15)23/h2-13H,1H3,(H,25,27)/b12-11+
InChIKeyVJTWDTAGXTVQBH-VAWYXSNFSA-N
XLogP5.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.97
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-(2-chlorophenyl)-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024334
N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 16815202
N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-2-phenothiazin-10-ylpropanamide
CID 43955372
2-(benzimidazol-1-yl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 121025018
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
(E)-N-(3-chloro-2-methylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8780485
2,5-dimethoxy-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
CID 121024913
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
CID 122162419
N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 121024897
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
2,4,5-trimethyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16806801
(E)-3-(4-methoxyphenyl)-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 121024683

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide (CID 121024942) is (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide is Cc1c(NC(=O)/C=C/c2ccccc2Cl)cccc1-c1nc2cccnc2s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?
The InChIKey is VJTWDTAGXTVQBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-14-16(21-26-19-10-5-13-24-22(19)28-21)7-4-9-18(14)25-20(27)12-11-15-6-2-3-8-17(15)23/h2-13H,1H3,(H,25,27)/b12-11+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide has a molecular weight of 405.91 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 121024942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).