(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide

C27H20BrClN6O2S2 — CID 72543783

IUPAC(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Br)s1
InChIInChI=1S/C27H20BrClN6O2S2/c28-23-9-7-18(38-23)13-22-26(37)34-27(39-22)35-10-2-5-21(35)25(36)33-17-6-8-20-19(12-17)24(31-14-30-20)32-16-4-1-3-15(29)11-16/h1,3-4,6-9,11-14,21H,2,5,10H2,(H,33,36)(H,30,31,32)/b22-13+/t21-/m0/s1
InChIKeyWPCGEGVJIJAEQY-UKKLRFBMSA-N
MW639.99 g/mol
LogP6.92
Rot. Bonds5

About (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 72543783) has the molecular formula C27H20BrClN6O2S2 and a molecular weight of 639.99 g/mol. Its IUPAC name is (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID72543783
Molecular FormulaC27H20BrClN6O2S2
Molecular Weight639.99 g/mol
Exact Mass638.00
IUPAC Name(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Br)s1
InChIInChI=1S/C27H20BrClN6O2S2/c28-23-9-7-18(38-23)13-22-26(37)34-27(39-22)35-10-2-5-21(35)25(36)33-17-6-8-20-19(12-17)24(31-14-30-20)32-16-4-1-3-15(29)11-16/h1,3-4,6-9,11-14,21H,2,5,10H2,(H,33,36)(H,30,31,32)/b22-13+/t21-/m0/s1
InChIKeyWPCGEGVJIJAEQY-UKKLRFBMSA-N
XLogP6.92
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(5E)-5-[(2-bromophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 72544252
2-[4-(3-chloroanilino)quinazolin-6-yl]-1-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 141398302
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
(2S)-1-N,2-N-bis(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445725
N-[4-(3-chloroanilino)quinazolin-6-yl]-3,4-diethoxybenzamide
CID 146946385
(2S)-1-(2-chloro-2-fluoroacetyl)-N-[4-[(3-chloro-4-fluorocyclohexa-1,3-dien-1-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 142342757
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3258483
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 72543783) is (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Br)s1.
What is the InChIKey of (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is WPCGEGVJIJAEQY-UKKLRFBMSA-N. The full InChI is InChI=1S/C27H20BrClN6O2S2/c28-23-9-7-18(38-23)13-22-26(37)34-27(39-22)35-10-2-5-21(35)25(36)33-17-6-8-20-19(12-17)24(31-14-30-20)32-16-4-1-3-15(29)11-16/h1,3-4,6-9,11-14,21H,2,5,10H2,(H,33,36)(H,30,31,32)/b22-13+/t21-/m0/s1.
What are the key properties of (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 639.99 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5E)-5-[(5-bromothiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72543783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).