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

C28H22ClN7O2S — CID 72543782

IUPAC(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-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/c1cccnc1
InChIInChI=1S/C28H22ClN7O2S/c29-18-5-1-6-19(13-18)33-25-21-14-20(8-9-22(21)31-16-32-25)34-26(37)23-7-3-11-36(23)28-35-27(38)24(39-28)12-17-4-2-10-30-15-17/h1-2,4-6,8-10,12-16,23H,3,7,11H2,(H,34,37)(H,31,32,33)/b24-12+/t23-/m0/s1
InChIKeyCHAWRKCQYRNRBT-JJDHCWFKSA-N
MW556.05 g/mol
LogP5.50
Rot. Bonds5

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

(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 72543782) has the molecular formula C28H22ClN7O2S and a molecular weight of 556.05 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-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-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID72543782
Molecular FormulaC28H22ClN7O2S
Molecular Weight556.05 g/mol
Exact Mass555.12
IUPAC Name(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-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/c1cccnc1
InChIInChI=1S/C28H22ClN7O2S/c29-18-5-1-6-19(13-18)33-25-21-14-20(8-9-22(21)31-16-32-25)34-26(37)23-7-3-11-36(23)28-35-27(38)24(39-28)12-17-4-2-10-30-15-17/h1-2,4-6,8-10,12-16,23H,3,7,11H2,(H,34,37)(H,31,32,33)/b24-12+/t23-/m0/s1
InChIKeyCHAWRKCQYRNRBT-JJDHCWFKSA-N
XLogP5.50
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-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-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 72543782) is (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-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-(pyridin-3-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-(pyridin-3-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/c1cccnc1.
What is the InChIKey of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CHAWRKCQYRNRBT-JJDHCWFKSA-N. The full InChI is InChI=1S/C28H22ClN7O2S/c29-18-5-1-6-19(13-18)33-25-21-14-20(8-9-22(21)31-16-32-25)34-26(37)23-7-3-11-36(23)28-35-27(38)24(39-28)12-17-4-2-10-30-15-17/h1-2,4-6,8-10,12-16,23H,3,7,11H2,(H,34,37)(H,31,32,33)/b24-12+/t23-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloroanilino)quinazolin-6-yl]-1-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 556.05 g/mol, XLogP of 5.50, 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-(pyridin-3-ylmethylidene)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72543782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).