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

C32H24ClN7O2S — CID 72544016

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc2ccccc2n1
InChIInChI=1S/C32H24ClN7O2S/c33-20-6-3-7-21(15-20)37-29-24-16-22(12-13-26(24)34-18-35-29)38-30(41)27-9-4-14-40(27)32-39-31(42)28(43-32)17-23-11-10-19-5-1-2-8-25(19)36-23/h1-3,5-8,10-13,15-18,27H,4,9,14H2,(H,38,41)(H,34,35,37)/b28-17+/t27-/m0/s1
InChIKeyBWDRCSOAZQAUBA-ADTIMHKYSA-N
MW606.11 g/mol
LogP6.65
Rot. Bonds5

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

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72544016) has the molecular formula C32H24ClN7O2S and a molecular weight of 606.11 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72544016
Molecular FormulaC32H24ClN7O2S
Molecular Weight606.11 g/mol
Exact Mass605.14
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc2ccccc2n1
InChIInChI=1S/C32H24ClN7O2S/c33-20-6-3-7-21(15-20)37-29-24-16-22(12-13-26(24)34-18-35-29)38-30(41)27-9-4-14-40(27)32-39-31(42)28(43-32)17-23-11-10-19-5-1-2-8-25(19)36-23/h1-3,5-8,10-13,15-18,27H,4,9,14H2,(H,38,41)(H,34,35,37)/b28-17+/t27-/m0/s1
InChIKeyBWDRCSOAZQAUBA-ADTIMHKYSA-N
XLogP6.65
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.11
LogP ≤ 56.65
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

(R)-N-(4-(4-(2-amino-3-(4-chlorophenyl)propanoyl)piperazin-1-yl)quinazolin-6-yl)acetamide
CID 52940786
N-[4-(4-chloroanilino)quinazolin-6-yl]-2-pyrrolidin-1-ylacetamide
CID 145953604
[3-[[4-(3-Chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate
CID 51036882
(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide
CID 56662784
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 72544015
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 72547360
(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridin-3-ylprop-2-enamide
CID 72164602
(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-quinazolin-2-ylprop-2-enamide
CID 72164604
(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-(6-methyl-2-pyridinyl)prop-2-enamide
CID 72164725
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 72543782
(2S)-1-[(5E)-5-[(6-bromo-2-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 72543784
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-5-[(2-chloro-3-pyridinyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 72544014

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72544016) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc2ccccc2n1.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BWDRCSOAZQAUBA-ADTIMHKYSA-N. The full InChI is InChI=1S/C32H24ClN7O2S/c33-20-6-3-7-21(15-20)37-29-24-16-22(12-13-26(24)34-18-35-29)38-30(41)27-9-4-14-40(27)32-39-31(42)28(43-32)17-23-11-10-19-5-1-2-8-25(19)36-23/h1-3,5-8,10-13,15-18,27H,4,9,14H2,(H,38,41)(H,34,35,37)/b28-17+/t27-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 606.11 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(quinolin-2-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72544016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).