N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C27H22BrN3O2S2 — CID 18899212

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C27H22BrN3O2S2/c1-18(26(33)31-27-30-24(17-34-27)20-11-13-21(28)14-12-20)35-23-9-5-8-22(16-23)29-25(32)15-10-19-6-3-2-4-7-19/h2-18H,1H3,(H,29,32)(H,30,31,33)/b15-10+
InChIKeyYDYSDWBNHLNHLN-XNTDXEJSSA-N
MW564.53 g/mol
LogP7.34
Rot. Bonds8

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 18899212) has the molecular formula C27H22BrN3O2S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID18899212
Molecular FormulaC27H22BrN3O2S2
Molecular Weight564.53 g/mol
Exact Mass563.03
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C27H22BrN3O2S2/c1-18(26(33)31-27-30-24(17-34-27)20-11-13-21(28)14-12-20)35-23-9-5-8-22(16-23)29-25(32)15-10-19-6-3-2-4-7-19/h2-18H,1H3,(H,29,32)(H,30,31,33)/b15-10+
InChIKeyYDYSDWBNHLNHLN-XNTDXEJSSA-N
XLogP7.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18895334
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18899245
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19304525
(E)-4-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895332
N-[(Z)-3-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304165
(E)-4-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895331
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900004
N-(3,5-dimethylphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901816
N-[(Z)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19301938
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 18899212) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is YDYSDWBNHLNHLN-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H22BrN3O2S2/c1-18(26(33)31-27-30-24(17-34-27)20-11-13-21(28)14-12-20)35-23-9-5-8-22(16-23)29-25(32)15-10-19-6-3-2-4-7-19/h2-18H,1H3,(H,29,32)(H,30,31,33)/b15-10+.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 564.53 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 18899212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).